
          05080814042D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.5669   -0.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1495    0.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1466    1.0995    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5687    1.5086    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2818    0.2685    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2805    1.0974    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0685    1.3548    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5568    0.6849    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0705    0.0136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3222    2.1398    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3818    0.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7953   -0.0278    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8596    1.5147    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5756    1.1049    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2885    1.5201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0045    1.1103    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2854    2.3451    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7174    1.5255    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6186   -0.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0320   -0.7405    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6205   -1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7913   -1.4551    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3815   -0.7415    0.0000 C   0  0  0  0  0  0           0  0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
  3 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDC00159>
6.65757731917779

$$$$

          11280715012D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.26760624017703

><pIC50 value against TTDC00159>
8.26760624017703

$$$$

          03140815512D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
   10.2333   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9478   -7.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5189   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8044   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3754   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6610   -7.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9465   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2320   -7.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9465   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6610   -6.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3754   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0899   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0899   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3754   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0899   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5176   -8.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7630   -7.8357    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2109   -8.4488    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6235   -9.1633    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4304   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  6 10  1  1     0  0
 12  5  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
  4 12  1  0     0  0
  7  9  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.6345120151091

><pIC50 value against TTDC00159>
5.93554201077308

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.4625   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11 13  1  0     0  0
 12 15  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  7  5  2  0     0  0
 11  6  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDC00159>
5.95860731484178

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7250   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 13  5  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDC00159>
6.67778070526608

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   11.6480   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4716   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6531    0.1016    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4476    0.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4445    1.1125    0.0000 C   0  0  1  0  0  0           0  0  0
   12.6331    1.2952    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4436    2.0930    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6395    1.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6469    0.2846    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4590    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1346   -1.3509    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9552    2.7411    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0882    1.6295    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0964   -0.2207    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1828   -1.1135    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0527   -1.4138    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8091    1.2268    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5183    1.6497    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2392    1.2469    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9484    1.6699    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6693    1.2672    0.0000 S   0  0  0  0  0  0           0  0  0
   18.3785    1.6901    0.0000 S   0  0  0  0  0  0           0  0  0
   19.0995    1.2874    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1063    0.4612    0.0000 N   0  0  0  0  0  0           0  0  0
   19.8263    0.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5365    0.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5222    1.3114    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8015    1.7104    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0063   -0.2366    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2348    0.0575    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1077    0.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3370    1.1677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6955    0.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8300   -0.1728    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6007   -0.4631    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0818    2.7775    0.0000 H   0  0  0  0  0  0           0  0  0
   11.4312    1.2900    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6732    2.0602    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0154    2.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3669    2.0475    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6239    1.2822    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9216    1.5222    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  1  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  1 11  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  5 13  1  1     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  3  4  1  0     0  0
  9 29  1  1     0  0
  4 14  2  0     0  0
 29 30  1  0     0  0
  4  5  1  0     0  0
 30 31  2  0     0  0
  2 15  1  0     0  0
 31 32  1  0     0  0
  5  6  1  0     0  0
 32 33  2  0     0  0
  2 16  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 13 17  1  0     0  0
 38 36  1  1     0  0
 37 38  1  0     0  0
  7 38  1  0     0  0
 17 18  1  0     0  0
 37  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 19 20  1  0     0  0
  8 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.4089353929735

><pIC50 value against TTDC00159>
8.74472749489669

$$$$

  SciTegic01161211212D

 19 19  0  0  0  0            999 V2000
    2.0145  -17.8292    0.0000 C   0  0
    2.7289  -18.2417    0.0000 C   0  0
    2.7289  -19.0667    0.0000 O   0  0
    3.4434  -17.8292    0.0000 N   0  0
    4.1579  -18.2417    0.0000 O   0  0
    1.3000  -18.2417    0.0000 C   0  0
    0.5855  -17.8292    0.0000 C   0  0
   -0.1289  -18.2417    0.0000 C   0  0
   -0.8434  -17.8292    0.0000 C   0  0
   -1.5579  -18.2417    0.0000 C   0  0
   -2.2724  -17.8292    0.0000 N   0  0
   -2.9868  -18.2417    0.0000 C   0  0
   -3.7013  -17.8292    0.0000 C   0  0
   -2.9868  -19.0667    0.0000 O   0  0
   -3.6998  -17.0031    0.0000 C   0  0
   -4.4134  -16.5907    0.0000 C   0  0
   -5.1289  -17.0032    0.0000 C   0  0
   -5.1262  -17.8325    0.0000 C   0  0
   -4.4120  -18.2412    0.0000 C   0  0
  9 10  1  0
  2  3  2  0
 10 11  1  0
  1  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 12 14  2  0
  2  4  1  0
 13 15  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
 19 13  1  0
M  END

><pIC50 value against TTDS00095>
6.24565166428898

><pIC50 value against TTDC00159>
6.24565166428898

$$$$

          11280715322D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 39  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 42  1  0     0  0
 42 30  2  0     0  0
 43 40  1  0     0  0
 44 34  1  0     0  0
 43 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 41 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDC00159>
7.13076828026902

$$$$

  SciTegic01161211232D

 26 28  0  0  0  0            999 V2000
    0.7064    1.1580    0.0000 S   0  0
    1.3504    1.6725    0.0000 C   0  0
    1.0626    2.4457    0.0000 C   0  0
    0.2359    2.4085    0.0000 C   0  0
    0.0198    1.6132    0.0000 C   0  0
    2.0635    1.2576    0.0000 C   0  0
    2.0608    0.4326    0.0000 O   0  0
    2.7794    1.6677    0.0000 C   0  0
    3.4925    1.2528    0.0000 F   0  0
    2.7821    2.4927    0.0000 F   0  0
    3.4536    2.1477    0.0000 F   0  0
   -0.7523    1.3226    0.0000 C   0  0
   -1.4540    1.7562    0.0000 O   0  0
   -0.7763    0.4983    0.0000 N   0  0
   -1.5026    0.1069    0.0000 C   0  0
   -0.0742    0.0649    0.0000 C   0  0
   -2.2046    0.5403    0.0000 C   0  0
   -2.1780    1.3646    0.0000 C   0  0
   -2.8792    1.7978    0.0000 C   0  0
   -2.9263    0.1480    0.0000 C   0  0
   -3.6282    0.5775    0.0000 C   0  0
   -3.6061    1.4069    0.0000 C   0  0
   -4.3123    1.8389    0.0000 N   0  0
   -5.0410    1.4426    0.0000 C   0  0
   -5.0592    0.6099    0.0000 C   0  0
   -4.3523    0.1816    0.0000 N   0  0
 12 13  2  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  2  0
 14 16  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
 19 22  2  0
  4  5  2  0
 21 20  2  0
 20 17  1  0
  8 10  1  0
  5  1  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  2  0
  5 12  1  0
 24 25  1  0
  2  6  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
6.23657200643706

><pIC50 value against TTDC00159>
7.0087739243075

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.2792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 12  6  2  0     0  0
  5 15  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDC00159>
6.50863830616573

$$$$

          11280715192D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -2.0833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7000    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43179827593301

><pIC50 value against TTDC00159>
6.43179827593301

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    1.8667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8542   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2875   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -1.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 15 21  1  1     0  0
 22 19  1  0     0  0
  5 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44490555142168

><pIC50 value against TTDC00159>
6.44490555142168

$$$$

  CDK    9/16/09,9:51

 24 25  0  0  0  0  0  0  0  0999 V2000
   11.7909  -27.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897  -27.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044  -28.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206  -27.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2177  -27.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5026  -26.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9304  -26.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6414  -26.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3522  -25.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0699  -26.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7807  -25.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4984  -26.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738  -24.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2092  -25.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751  -28.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612  -27.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6429  -27.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735  -27.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525  -28.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448  -26.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273  -26.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090  -26.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127  -27.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307  -27.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  3  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDC00159>
6.63236458020949

$$$$

  SciTegic01161211252D

 22 22  0  0  0  0            999 V2000
    2.8439   -4.2555    0.0000 C   0  0
    3.5563   -3.8395    0.0000 C   0  0
    4.2728   -4.2485    0.0000 C   0  0
    4.9852   -3.8324    0.0000 N   0  0
    4.2769   -5.0734    0.0000 O   0  0
    5.7017   -4.2413    0.0000 O   0  0
   -4.2961   -4.2853    0.0000 C   0  0
   -4.2974   -5.1130    0.0000 C   0  0
   -3.5844   -5.5258    0.0000 C   0  0
   -2.8651   -5.1124    0.0000 C   0  0
   -2.8682   -4.2814    0.0000 C   0  0
   -3.5864   -3.8725    0.0000 C   0  0
   -2.1559   -3.8652    0.0000 C   0  0
   -1.4393   -4.2742    0.0000 N   0  0
   -0.7269   -3.8582    0.0000 C   0  0
   -0.0104   -4.2672    0.0000 N   0  0
    0.7020   -3.8512    0.0000 C   0  0
   -2.1599   -3.0404    0.0000 O   0  0
   -0.7311   -3.0332    0.0000 O   0  0
    1.4184   -4.2601    0.0000 C   0  0
    2.1309   -3.8440    0.0000 C   0  0
   -5.0124   -5.5243    0.0000 Br  0  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  5  2  0
 13 18  2  0
  9 10  2  0
 15 19  2  0
  2  3  1  0
 17 20  1  0
 10 11  1  0
 20 21  1  0
 21  1  1  0
  4  6  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  2  0
  8 22  1  0
M  END

><pIC50 value against TTDS00095>
8.09691001300806

><pIC50 value against TTDC00159>
8.22184874961636

$$$$

  SciTegic10121214052D

 45 46  0  0  1  0            999 V2000
    0.1037    0.3606    0.0000 C   0  0
    0.1161   -0.4643    0.0000 N   0  0
    1.5337    0.3855    0.0000 N   0  0
    0.8249   -1.7036    0.0000 C   0  0
    0.8125    0.7917    0.0000 C   0  0  1  0  0  0
    2.9638   -0.4270    0.0000 N   0  0
    2.2425    0.8083    0.0000 C   0  0
    1.5462   -1.2933    0.0000 N   0  0
    2.9638   -1.2477    0.0000 C   0  0
    0.1161   -1.2933    0.0000 C   0  0  1  0  0  0
    2.9513    0.4062    0.0000 C   0  0  2  0  0  0
    3.6726    0.8290    0.0000 C   0  0
    4.3938    0.4186    0.0000 C   0  0
    2.2425   -1.6539    0.0000 C   0  0  2  0  0  0
   -0.6176    0.7792    0.0000 O   0  0
    5.1026    0.8414    0.0000 C   0  0
    0.8249   -2.5285    0.0000 O   0  0
    2.2301    1.6373    0.0000 O   0  0
    3.6726   -1.6705    0.0000 O   0  0
    4.3938   -0.4021    0.0000 O   0  0
    0.8000    1.6166    0.0000 C   0  0  2  0  0  0
    5.7990   -3.7555    0.0000 O   0  0
   -0.6176   -0.0539    0.0000 C   0  0
    5.8115   -2.9265    0.0000 C   0  0
   -0.6176   -1.7036    0.0000 C   0  0
    2.2301   -2.4788    0.0000 C   0  0
    5.8239    0.4477    0.0000 C   0  0
    5.0902    1.6746    0.0000 C   0  0
    5.3265    0.0497    0.0000 C   0  0
    6.5327   -2.5244    0.0000 C   0  0
    5.1026   -2.5161    0.0000 C   0  0
    0.0788    2.0145    0.0000 C   0  0
    1.5088    2.0352    0.0000 C   0  0
    2.9513   -2.8892    0.0000 C   0  0
   -1.3140   -0.4643    0.0000 C   0  0
    4.3814   -2.9099    0.0000 C   0  0
    3.6726   -2.4912    0.0000 C   0  0
    7.2415   -2.9389    0.0000 C   0  0
   -1.3140   -1.2933    0.0000 C   0  0
    0.0664    2.8435    0.0000 C   0  0
    0.0316    1.3852    0.0000 H   0  0
    0.0374   -2.1518    0.0000 H   0  0
    2.9890    1.2332    0.0000 H   0  0
    2.8123   -2.3547    0.0000 H   0  0
    0.7343    2.4915    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6 11  1  0
  7  3  1  0
  8  4  1  0
  9  6  1  0
 10  2  1  0
 11  7  1  0
 11 12  1  6
 13 12  1  0
 14  8  1  0
 15  1  2  0
 16 13  1  0
 17  4  2  0
 18  7  2  0
 19  9  2  0
 20 13  2  0
  5 21  1  6
 22 24  2  0
 23  2  1  0
 24 31  1  0
 10 25  1  1
 14 26  1  6
 16 27  1  0
 16 28  1  0
 29 16  1  0
 30 24  1  0
 31 36  1  0
 32 21  1  0
 21 33  1  6
 34 26  1  0
 35 23  1  0
 36 37  1  0
 37 34  1  0
 38 30  1  0
 39 35  1  0
 40 32  1  0
 25 39  1  0
  9 14  1  0
  5 41  1  1
 10 42  1  6
 11 43  1  1
 14 44  1  1
 21 45  1  1
M  END

><pIC50 value against TTDS00095>
6.35261702988538

><pIC50 value against TTDC00159>
6.35261702988538

$$$$

          11280715092D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    6.7417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.4792    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  5  2  0     0  0
  5  3  1  0     0  0
  6 10  2  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
  6 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.10347378251045

><pIC50 value against TTDC00159>
6.10347378251045

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDC00159>
8.45593195564972

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.4167    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0000   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    2.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042    1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 23  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9 24  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13 32  2  0     0  0
 14  5  2  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 27  2  0     0  0
 25  4  1  0     0  0
 26 25  1  0     0  0
 27 31  1  0     0  0
 28 30  2  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 21  1  0     0  0
 33 35  2  0     0  0
 34 21  2  0     0  0
 35 34  1  0     0  0
 22  3  1  0     0  0
  8 18  2  0     0  0
 13 33  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.24414800253336

><pIC50 value against TTDC00159>
6.24414800253336

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.9074   -2.0676    0.0000 N   0  0
    3.7539   -2.0303    0.0000 C   0  0
    4.9100   -2.7015    0.0000 N   0  0
    0.1865   -4.9266    0.0000 C   0  0
    2.3286   -3.6587    0.0000 N   0  0
    1.5953   -1.6450    0.0000 C   0  0
    0.9074   -4.4625    0.0000 N   0  0
   -0.5303   -3.6918    0.0000 N   0  0
    4.0896   -2.7886    0.0000 C   0  0
   -0.5303   -2.0800    0.0000 C   0  0
    2.3286   -4.5288    0.0000 C   0  0
    0.1658   -1.6657    0.0000 C   0  0  2  0  0  0
    2.3038   -2.0510    0.0000 C   0  0  2  0  0  0
    5.0757   -1.8936    0.0000 C   0  0
    4.3630   -1.4958    0.0000 C   0  0
   -0.5303   -4.5122    0.0000 C   0  0  2  0  0  0
   -0.5303   -2.8880    0.0000 C   0  0
    3.0330   -1.6325    0.0000 C   0  0
    1.6159   -4.9266    0.0000 C   0  0  2  0  0  0
    0.1865   -5.7470    0.0000 O   0  0
   -1.2637   -1.6823    0.0000 O   0  0
    1.5953   -0.8246    0.0000 O   0  0
    3.0372   -4.9266    0.0000 O   0  0
    5.8837   -5.7470    0.0000 C   0  0
    5.8795   -4.9473    0.0000 O   0  0
    5.4611   -3.3231    0.0000 O   0  0
    0.1658   -0.8453    0.0000 C   0  0  2  0  0  0
   -1.2389   -3.2733    0.0000 C   0  0
    6.5798   -6.1530    0.0000 O   0  0
    5.7967   -1.4958    0.0000 C   0  0
    4.3630   -0.6588    0.0000 C   0  0
   -1.2389   -4.9266    0.0000 C   0  0
    1.6077   -5.7470    0.0000 C   0  0
    5.1752   -6.1696    0.0000 C   0  0
   -0.5469   -0.4392    0.0000 C   0  0
    0.8743   -0.4268    0.0000 C   0  0
    5.4486   -4.1435    0.0000 C   0  0
    7.2717   -5.7345    0.0000 C   0  0
    4.4625   -5.7470    0.0000 C   0  0
    2.3286   -6.1696    0.0000 C   0  0
   -1.9598   -3.6918    0.0000 C   0  0
    3.0372   -5.7470    0.0000 C   0  0
    3.7539   -6.1696    0.0000 C   0  0
    5.7967   -0.6588    0.0000 C   0  0
    5.0757   -0.2404    0.0000 C   0  0
   -0.5594    0.3936    0.0000 C   0  0
   -1.9598   -4.5122    0.0000 C   0  0
    0.8483   -1.2022    0.0000 H   0  0
    2.3658   -1.2283    0.0000 H   0  0
   -0.5282   -5.3372    0.0000 H   0  0
    2.2997   -5.3881    0.0000 H   0  0
    0.1594   -0.0203    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 43  1  0
 40 33  1  0
 41 28  1  0
 42 40  1  0
 43 42  1  0
 44 45  2  0
 45 31  1  0
 46 35  1  0
 47 41  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDC00159>
8.15490195998574

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6955  -21.1334    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9873  -20.7129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2645  -21.1135    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4182  -20.7327    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6793  -21.9610    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5979  -21.0634    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6103  -21.8887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9037  -22.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9181  -23.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6408  -23.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3491  -23.1171    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3329  -22.2896    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3899  -22.3861    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1648  -21.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4419  -20.6897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4259  -19.8668    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1319  -19.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8556  -19.8432    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8681  -20.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6530  -24.3641    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3748  -24.7666    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9436  -24.7879    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  7 12  2  0     0  0
  6  7  1  0     0  0
 19  6  1  0     0  0
  5 13  1  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3 15  1  0     0  0
 15 16  1  0     0  0
  1  4  2  0     0  0
 16 17  2  0     0  0
  1  5  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  8  9  2  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.06550154875643

><pIC50 value against TTDC00159>
5.06550154875643

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.4776  -20.0136    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4822  -20.4243    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1977  -20.0136    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7666  -20.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0511  -20.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6242  -20.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9086  -20.0136    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1931  -20.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1931  -21.2499    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9086  -19.1880    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6242  -18.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6242  -17.9475    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3356  -19.1880    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3356  -20.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0511  -18.7732    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7644  -18.3541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4695  -19.4866    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6348  -18.0650    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7641  -20.4279    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3434  -22.0879    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5019  -21.1628    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8920  -21.4574    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2411  -20.9947    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6876  -21.2999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4191  -20.7530    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5223  -19.8899    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0599  -20.5012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3199  -19.7376    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
  2  3  1  0     0  0
 15 17  1  0     0  0
 15 18  1  0     0  0
  1 19  1  0     0  0
  2  4  1  0     0  0
  4  5  1  0     0  0
  5 14  1  0     0  0
 14  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  8  9  2  0     0  0
  7 10  1  1     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 22 25  1  0     0  0
 21 27  1  0     0  0
 19 28  1  0     0  0
 28 26  1  0     0  0
 26 27  1  0     0  0
 20 21  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDC00159>
5.3767507096021

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.0374    0.7353    0.0000 N   0  0
    2.8913    0.7560    0.0000 C   0  0
    4.0503    0.0830    0.0000 N   0  0
   -0.6854   -2.1353    0.0000 C   0  0
    1.4623   -0.8766    0.0000 N   0  0
    0.7270    1.1424    0.0000 C   0  0
    0.0374   -1.6617    0.0000 N   0  0
   -1.4041   -0.8890    0.0000 N   0  0
    3.2278   -0.0042    0.0000 C   0  0
   -1.4083    0.7186    0.0000 C   0  0
    1.4623   -1.7323    0.0000 C   0  0
   -0.7062    1.1424    0.0000 C   0  0  2  0  0  0
    1.4456    0.7353    0.0000 C   0  0  2  0  0  0
    4.2165    0.9056    0.0000 C   0  0
    3.5020    1.3086    0.0000 C   0  0
   -1.4041   -1.7323    0.0000 C   0  0  2  0  0  0
   -1.4083   -0.0872    0.0000 C   0  0
    2.1685    1.1548    0.0000 C   0  0
    0.7477   -2.1353    0.0000 C   0  0  2  0  0  0
   -0.6854   -2.9578    0.0000 O   0  0
   -2.1269    1.1216    0.0000 O   0  0
    0.7270    1.9773    0.0000 O   0  0
    2.1727   -2.1353    0.0000 O   0  0
    4.3162   -3.3773    0.0000 C   0  0
    4.3037   -4.1791    0.0000 O   0  0
    4.6028   -0.5234    0.0000 O   0  0
   -0.7062    1.9649    0.0000 C   0  0  2  0  0  0
    5.0099   -2.9703    0.0000 C   0  0
   -2.1144   -0.4736    0.0000 C   0  0
    4.9393    1.3086    0.0000 C   0  0
    3.5020    2.1394    0.0000 C   0  0
   -2.1144   -2.1353    0.0000 C   0  0
    0.7395   -2.9578    0.0000 C   0  0
    3.6017   -2.9578    0.0000 C   0  0
   -1.4290    2.3637    0.0000 C   0  0
    0.0042    2.3886    0.0000 C   0  0
    4.5904   -1.3626    0.0000 C   0  0
    5.7120   -3.3773    0.0000 C   0  0
    5.0016   -2.1685    0.0000 C   0  0
    1.4623   -3.3773    0.0000 C   0  0
    2.8913   -3.3773    0.0000 C   0  0
   -2.8290   -0.8890    0.0000 C   0  0
    2.1727   -2.9578    0.0000 C   0  0
    4.9393    2.1518    0.0000 C   0  0
    4.2165    2.5506    0.0000 C   0  0
   -1.4332    3.1862    0.0000 C   0  0
   -2.8290   -1.7323    0.0000 C   0  0
   -0.1381    1.8446    0.0000 H   0  0
    1.3678    1.6221    0.0000 H   0  0
   -1.4792   -2.5923    0.0000 H   0  0
    1.3177   -2.8384    0.0000 H   0  0
   -0.9658    2.7416    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 41  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 28  1  0
 39 28  1  0
 40 33  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 31  1  0
 46 35  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
6.62893213772826

><pIC50 value against TTDC00159>
6.62893213772826

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   10.4206   -0.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1370    0.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1341    1.1912    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4188    1.6003    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7057    0.3602    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7070    1.1891    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9190    1.4464    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4307    0.7765    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9170    0.1053    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6653    2.2315    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6057    0.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1922    0.0639    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8471    1.6064    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5631    1.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2760    1.6117    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9920    1.2019    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2729    2.4367    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7049    1.6171    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3689    0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9555   -0.6488    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3670   -1.3649    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1962   -1.3634    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6060   -0.6498    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9546   -2.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1285   -2.0762    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7159   -2.7898    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1284   -3.5053    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9577   -3.5028    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3665   -2.7886    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
  3 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.65757731917779

><pIC50 value against TTDC00159>
7.0087739243075

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13 19  2  0     0  0
 14  8  2  0     0  0
 15 18  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 13  4  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.56863623584101

><pIC50 value against TTDC00159>
6.69897000433602

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
   -1.4641    0.0309    0.0000 N   0  0
   -1.4641   -0.8106    0.0000 C   0  0
   -0.7445   -1.2291    0.0000 C   0  0  2  0  0  0
   -0.0124   -0.8106    0.0000 N   0  0
    1.4767    0.0017    0.0000 C   0  0  2  0  0  0
    1.4433   -0.8106    0.0000 C   0  0
    0.7154   -1.2291    0.0000 C   0  0
   -0.7431    1.2149    0.0000 C   0  0
   -0.0186    1.6283    0.0000 C   0  0
    0.7128    1.2149    0.0000 N   0  0
   -1.4528    1.6347    0.0000 N   0  0
   -2.1719    1.2235    0.0000 C   0  0
   -2.1805    0.4464    0.0000 C   0  0  1  0  0  0
    1.4265    1.6379    0.0000 C   0  0  2  0  0  0
    2.1496    1.2301    0.0000 C   0  0
    2.1597    0.4463    0.0000 O   0  0
   -0.0205    2.4533    0.0000 O   0  0
   -0.7728    0.4597    0.0000 C   0  0
   -0.0320    0.0967    0.0000 C   0  0
   -2.8832    1.6414    0.0000 O   0  0
   -2.1792   -1.2219    0.0000 O   0  0
   -0.7476   -2.0541    0.0000 C   0  0
   -1.4636   -2.4639    0.0000 C   0  0
   -0.0347   -2.4692    0.0000 C   0  0
    0.7154   -2.0541    0.0000 O   0  0
    2.8593    1.6508    0.0000 O   0  0
    1.4176    2.4629    0.0000 C   0  0
    2.1276    2.8831    0.0000 C   0  0
    0.6988    2.8677    0.0000 C   0  0
   -2.8977    0.0386    0.0000 C   0  0
   -2.9031   -0.7863    0.0000 S   0  0
    2.1874   -0.4081    0.0000 C   0  0
    2.1879   -1.2331    0.0000 C   0  0
    2.9026   -1.6451    0.0000 C   0  0
    2.9031   -2.4701    0.0000 C   0  0
    2.1889   -2.8831    0.0000 S   0  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 12 20  2  0
  5  6  1  0
  2 21  2  0
  6  7  1  0
  3 22  1  6
  7  4  1  0
 22 23  1  0
  8  9  1  0
 22 24  1  0
  9 10  1  0
  7 25  2  0
 11 12  1  0
 15 26  2  0
  8 11  1  0
 14 27  1  1
  1 13  1  0
 27 28  1  0
 12 13  1  0
 27 29  1  0
 14 15  1  0
 13 30  1  6
 10 14  1  0
 30 31  1  0
  5 16  1  0
  5 32  1  1
 15 16  1  0
 32 33  2  0
 33 34  1  0
  9 17  2  0
 34 35  1  0
  1  2  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00095>
8.27572413039921

><pIC50 value against TTDC00159>
6.32790214206428

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.0167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1083   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 18  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 13  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.16115090926274

><pIC50 value against TTDC00159>
7.16115090926274

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.2583   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  5  7  2  0     0  0
 10  6  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDC00159>
6.2839966563652

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 12 10  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDC00159>
7.35654732351381

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.8767    0.0582    0.0000 N   0  0
    4.7353    0.0749    0.0000 C   0  0
    5.8963   -0.5909    0.0000 N   0  0
    1.1527   -2.8129    0.0000 C   0  0
    3.3081   -1.5522    0.0000 N   0  0
    2.5841    0.4619    0.0000 C   0  0
    1.8767   -2.3469    0.0000 N   0  0
    0.4494   -1.5728    0.0000 N   0  0
    5.0724   -0.6783    0.0000 C   0  0
    0.4287    0.0457    0.0000 C   0  0
    3.3081   -2.4135    0.0000 C   0  0
    1.1402    0.4619    0.0000 C   0  0  2  0  0  0
    3.2873    0.0582    0.0000 C   0  0  2  0  0  0
    6.0669    0.2330    0.0000 C   0  0
    5.3596    0.6324    0.0000 C   0  0
    0.4494   -2.4135    0.0000 C   0  0  2  0  0  0
    0.4287   -0.7657    0.0000 C   0  0
    4.0113    0.4827    0.0000 C   0  0
    2.6007   -2.8129    0.0000 C   0  0  2  0  0  0
    1.1527   -3.6368    0.0000 O   0  0
   -0.2954    0.4452    0.0000 O   0  0
    2.5633    1.3066    0.0000 O   0  0
    4.0321   -2.8129    0.0000 O   0  0
    6.4539   -1.2026    0.0000 O   0  0
    6.1668   -4.8685    0.0000 O   0  0
    1.1402    1.2858    0.0000 C   0  0  2  0  0  0
    6.1668   -4.0613    0.0000 C   0  0
   -0.2705   -1.1527    0.0000 C   0  0
    6.7909    0.6324    0.0000 C   0  0
    5.3596    1.4564    0.0000 C   0  0
   -0.2705   -2.8129    0.0000 C   0  0
    2.5841   -3.6368    0.0000 C   0  0
    5.4594   -3.6368    0.0000 C   0  0
    0.4162    1.6935    0.0000 C   0  0
    6.8700   -3.6576    0.0000 C   0  0
    1.8475    1.7060    0.0000 C   0  0
    6.4539   -2.0390    0.0000 C   0  0
    3.3081   -4.0613    0.0000 C   0  0
    4.7353   -4.0613    0.0000 C   0  0
   -0.9820   -1.5728    0.0000 C   0  0
    4.0321   -3.6368    0.0000 C   0  0
    6.7909    1.4731    0.0000 C   0  0
    6.0669    1.8808    0.0000 C   0  0
    0.4162    2.5175    0.0000 C   0  0
   -0.9820   -2.4135    0.0000 C   0  0
    1.8224    0.9258    0.0000 H   0  0
    3.3414    0.8814    0.0000 H   0  0
    0.4453   -3.2385    0.0000 H   0  0
    3.2795   -3.2819    0.0000 H   0  0
    1.1306    2.1107    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 33  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 39  1  0
 34 26  1  0
 35 27  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 34  1  0
 45 40  1  0
 14  3  1  0
  4  7  1  0
 31 45  1  0
 42 29  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 26 50  1  1
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDC00159>
8.69897000433602

$$$$

  CDK    9/16/09,9:44

 21 22  0  0  0  0  0  0  0  0999 V2000
   15.1017   -7.7273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9267   -7.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1816   -6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5142   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781   -9.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595   -6.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4463   -7.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868   -5.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6672   -5.0828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882   -5.6872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864   -6.0831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5630   -9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2274  -10.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2577   -9.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4076  -10.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0720  -11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571  -12.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815  -11.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7133  -11.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 14  1  0  0  0  0 
  2  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
  7 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  2  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  5  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.50863830616573

><pIC50 value against TTDC00159>
6.01322826573375

$$$$

  SciTegic02021212262D

 25 26  0  0  0  0            999 V2000
    2.9440    1.6883    0.0000 C   0  0
    2.2295    1.2758    0.0000 C   0  0
    1.5150    1.6883    0.0000 C   0  0
    2.9440    2.5133    0.0000 O   0  0
    3.6585    1.2758    0.0000 N   0  0
    4.3729    1.6883    0.0000 O   0  0
   -1.8979    0.8633    0.0000 C   0  0
   -1.4130    1.5308    0.0000 N   0  0
   -0.6284    1.2758    0.0000 C   0  0
   -0.6284    0.4508    0.0000 C   0  0
   -1.4130    0.1959    0.0000 N   0  0
    0.0861    1.6883    0.0000 C   0  0
    0.8006    1.2758    0.0000 C   0  0
    0.8006    0.4508    0.0000 C   0  0
    0.0861    0.0383    0.0000 C   0  0
   -1.6679   -0.5887    0.0000 C   0  0
   -2.4749   -0.7603    0.0000 C   0  0
   -2.7298   -1.5449    0.0000 N   0  0
   -3.5368   -1.7164    0.0000 C   0  0
   -3.7503   -2.5133    0.0000 C   0  0
   -4.1202   -1.1331    0.0000 C   0  0
   -2.7229    0.8633    0.0000 C   0  0
   -3.1354    1.5778    0.0000 C   0  0
   -3.9604    1.5778    0.0000 C   0  0
   -4.3729    2.2923    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 19 21  1  0
 18 19  1  0
 17 18  1  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.58502665202918

><pIC50 value against TTDC00159>
7.95860731484177

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
   -3.9958   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6000   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8708   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.4083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2458   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 16 25  1  6     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
  6  2  1  0     0  0
 24 27  2  0     0  0
 13 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.56863623584101

><pIC50 value against TTDC00159>
7.56863623584101

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.8750    1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1250    1.5208    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7375    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 14  2  0     0  0
 23 15  2  0     0  0
  5  3  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.13548891894161

><pIC50 value against TTDC00159>
6.13548891894161

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -5.1708   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5625   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3708   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7458   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8208   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0250   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 24  1  0     0  0
 15 23  1  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 14  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
  2  4  1  0     0  0
 21 25  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDC00159>
7.42021640338319

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   -2.6238   -7.3348    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8422   -8.1306    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7995   -7.2965    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4469   -7.3348    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4426   -6.5295    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6485   -6.3411    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6516   -5.5191    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4624   -5.3367    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6518   -4.5394    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4547   -5.5254    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4474   -6.3467    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.6358   -6.5228    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9601   -7.9810    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1405   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -5.0025    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0001   -6.8515    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2879   -5.4050    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4209   -4.9824    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1413   -5.3848    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8501   -4.9622    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5705   -5.3647    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2793   -4.9420    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9997   -5.3445    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0065   -6.1701    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7261   -6.5725    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4359   -6.1498    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4215   -5.3204    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7014   -4.9218    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0875   -6.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0133   -3.8553    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.5083   -8.0687    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1528   -8.5837    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0284   -9.3973    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2600   -9.6970    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6155   -9.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7432   -8.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6665   -5.3362    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4218   -4.5721    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.0728   -4.1032    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7201   -4.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4688   -5.3395    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1722   -5.1097    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 19 20  1  0     0  0
  6  7  1  0     0  0
 20 21  1  0     0  0
  7  8  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 38  1  0     0  0
 23 24  2  0     0  0
 37 10  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 11 12  1  0     0  0
 26 27  1  0     0  0
 12  4  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  3  1  1  0     0  0
 11 29  1  1     0  0
  4 13  2  0     0  0
 38 30  1  1     0  0
  1  2  1  0     0  0
  9 14  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
  7 15  1  1     0  0
 33 34  2  0     0  0
  2 32  1  0     0  0
 34 35  1  0     0  0
  6 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 37 38  1  0     0  0
 31  3  1  0     0  0
 15 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  1  5  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 18 19  1  0     0  0
 10 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDC00159>
8.79588001734407

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
   15.1075   -2.3745    0.0000 C   0  0
    9.3889   -2.3945    0.0000 C   0  0
   10.1054   -1.9811    0.0000 C   0  0
   10.1025   -1.1506    0.0000 C   0  0
    9.3871   -0.7415    0.0000 C   0  0
   10.8214   -2.3909    0.0000 C   0  0
   11.5343   -1.9758    0.0000 N   0  0
   10.8245   -3.2159    0.0000 O   0  0
   12.2503   -2.3856    0.0000 C   0  0
   12.9633   -1.9704    0.0000 C   0  0
   13.6793   -2.3802    0.0000 C   0  0
   14.3922   -1.9650    0.0000 C   0  0
    8.6741   -1.9816    0.0000 C   0  0
    8.6782   -1.1562    0.0000 C   0  0
    7.9660   -0.7463    0.0000 C   0  0
    7.9670    0.0798    0.0000 C   0  0
    7.2532    0.4920    0.0000 C   0  0
    6.5379    0.0791    0.0000 C   0  0
    6.5409   -0.7501    0.0000 C   0  0
    7.2553   -1.1585    0.0000 C   0  0
   15.1106   -3.1995    0.0000 C   0  0
   15.8265   -3.6093    0.0000 N   0  0
   14.3976   -3.6146    0.0000 O   0  0
   15.8296   -4.4343    0.0000 O   0  0
 12  1  1  0
  6  3  1  0
 13  2  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
  6  8  2  0
 15 16  2  0
 16 17  1  0
  7  9  1  0
 17 18  2  0
  4  5  2  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
 14 15  1  0
  5 14  1  0
  1 21  1  0
 10 11  1  0
 21 22  1  0
  2  3  2  0
 21 23  2  0
 11 12  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00095>
6.57675412606319

><pIC50 value against TTDC00159>
6.57675412606319

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    2.4281   -0.3398    0.0000 N   0  0
    5.2746   -0.3025    0.0000 C   0  0
    6.4306   -0.9737    0.0000 N   0  0
    1.7071   -3.1988    0.0000 C   0  0
    3.1324    0.0828    0.0000 C   0  0
    3.8451   -1.9309    0.0000 N   0  0
    2.4281   -2.7347    0.0000 N   0  0
    0.9986   -1.9640    0.0000 N   0  0
    5.6102   -1.0608    0.0000 C   0  0
    0.9862   -0.3522    0.0000 C   0  0
    3.8451   -2.8010    0.0000 C   0  0
    1.6947    0.0622    0.0000 C   0  0  2  0  0  0
    3.8410   -0.3232    0.0000 C   0  0  1  0  0  0
    6.5922   -0.1740    0.0000 C   0  0
    5.8920    0.2320    0.0000 C   0  0
    0.9986   -2.7844    0.0000 C   0  0  2  0  0  0
    0.9944   -1.1602    0.0000 C   0  0
    4.5537    0.0953    0.0000 C   0  0
    3.1490   -3.1988    0.0000 C   0  0  2  0  0  0
    3.1117    0.9032    0.0000 S   0  0
    1.7071   -4.0192    0.0000 O   0  0
    0.2652    0.0455    0.0000 O   0  0
    4.5661   -3.1988    0.0000 O   0  0
    6.9776   -1.5953    0.0000 O   0  0
    6.7041   -5.2746    0.0000 O   0  0
    1.6905    0.8826    0.0000 C   0  0  2  0  0  0
    6.7041   -4.4418    0.0000 C   0  0
    0.2735   -1.5455    0.0000 C   0  0
    7.3132    0.2320    0.0000 C   0  0
    5.8920    1.0648    0.0000 C   0  0
    0.2735   -3.1988    0.0000 C   0  0
    3.1366   -4.0192    0.0000 C   0  0
    7.4209   -4.0192    0.0000 C   0  0
    5.9956   -4.0192    0.0000 C   0  0
    0.9696    1.2886    0.0000 C   0  0
    2.3990    1.3010    0.0000 C   0  0
    6.9776   -2.4157    0.0000 C   0  0
    3.8451   -4.4418    0.0000 C   0  0
    5.2746   -4.4418    0.0000 C   0  0
   -0.4185   -1.9640    0.0000 C   0  0
    4.5661   -4.0192    0.0000 C   0  0
    7.3132    1.0648    0.0000 C   0  0
    6.5922    1.4875    0.0000 C   0  0
    8.1418   -4.4418    0.0000 C   0  0
    0.9696    2.1214    0.0000 C   0  0
   -0.4185   -2.7844    0.0000 C   0  0
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    0.9945   -3.6094    0.0000 H   0  0
    3.8307   -3.6634    0.0000 H   0  0
    1.6820    1.7076    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  6  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  5  1  0
 21  4  2  0
 22 10  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDC00159>
7.07058107428571

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8 12  2  0     0  0
  9 11  1  0     0  0
 10 14  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 15 13  1  0     0  0
  9  5  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDC00159>
5.74472749489669

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.9000   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -3.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25 23  2  0     0  0
  8 13  2  0     0  0
 15  9  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDC00159>
5.95860731484178

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.8985   -0.7769    0.0000 N   0  0
    4.7524   -0.7395    0.0000 C   0  0
    5.9114   -1.4124    0.0000 N   0  0
    1.1757   -3.6432    0.0000 C   0  0
    3.3275   -2.3721    0.0000 N   0  0
    2.6088   -0.3531    0.0000 C   0  0
    1.8985   -3.1697    0.0000 N   0  0
    0.4736   -2.4053    0.0000 N   0  0
    5.0889   -1.4997    0.0000 C   0  0
    0.4528   -0.7893    0.0000 C   0  0
    3.3275   -3.2402    0.0000 C   0  0
    1.1632   -0.3739    0.0000 C   0  0  2  0  0  0
    3.3067   -0.7602    0.0000 C   0  0  2  0  0  0
    6.0817   -0.6107    0.0000 C   0  0
    5.3755   -0.1994    0.0000 C   0  0
    0.4736   -3.2278    0.0000 C   0  0  2  0  0  0
    0.4528   -1.5994    0.0000 C   0  0
    4.0296   -0.3407    0.0000 C   0  0
    2.6213   -3.6432    0.0000 C   0  0  2  0  0  0
    1.1757   -4.4658    0.0000 O   0  0
   -0.2617   -0.3863    0.0000 O   0  0
    2.5922    0.4694    0.0000 O   0  0
    4.0503   -3.6432    0.0000 O   0  0
    6.4680   -2.0356    0.0000 O   0  0
    1.1632    0.4569    0.0000 C   0  0  2  0  0  0
   -0.2451   -1.9857    0.0000 C   0  0
    6.1814   -5.6746    0.0000 N   0  0
    6.8045   -0.1994    0.0000 C   0  0
    5.3755    0.6314    0.0000 C   0  0
   -0.2451   -3.6432    0.0000 C   0  0
    2.6088   -4.4658    0.0000 C   0  0
    6.1814   -4.8853    0.0000 C   0  0
    0.4404    0.8557    0.0000 C   0  0
    1.8694    0.8724    0.0000 C   0  0
    6.4680   -2.8581    0.0000 C   0  0
    6.9042   -4.4658    0.0000 C   0  0
    5.4752   -4.4658    0.0000 C   0  0
    3.3275   -4.8853    0.0000 C   0  0
   -0.9554   -2.4053    0.0000 C   0  0
    4.7524   -4.8853    0.0000 C   0  0
    4.0503   -4.4658    0.0000 C   0  0
    6.8045    0.6314    0.0000 C   0  0
    6.0817    1.0551    0.0000 C   0  0
    0.4404    1.6907    0.0000 C   0  0
   -0.9554   -3.2278    0.0000 C   0  0
    7.5938   -4.8646    0.0000 C   0  0
    1.8454    0.0901    0.0000 H   0  0
    3.3658    0.0627    0.0000 H   0  0
    0.4694   -4.0528    0.0000 H   0  0
    3.3038   -4.1067    0.0000 H   0  0
    1.1518    1.2818    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 32  1  0
 28 14  2  0
 29 15  2  0
 16 30  1  1
 19 31  1  6
 32 37  1  0
 33 25  1  0
 25 34  1  6
 35 24  1  0
 36 32  1  0
 37 40  1  0
 38 31  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 43  2  0
 43 29  1  0
 44 33  1  0
 45 39  1  0
 46 36  1  0
 14  3  1  0
  4  7  1  0
 30 45  1  0
 42 28  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 25 51  1  1
M  END

><pIC50 value against TTDS00095>
6.84163750790475

><pIC50 value against TTDC00159>
6.84163750790475

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -2.8000    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    1.1125    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44369749923271

><pIC50 value against TTDC00159>
6.44369749923271

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 18  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  8  2  0     0  0
 20 12  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 16  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
  6  5  1  0     0  0
 17 25  2  0     0  0
 20 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.39794000867204

><pIC50 value against TTDC00159>
5

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.1125   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3833   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8167    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -0.8875    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  4  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10 15  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 19  2  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18 26  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
  3  5  1  0     0  0
 11 12  1  0     0  0
 25 28  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07572071393812

><pIC50 value against TTDC00159>
7.07572071393812

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.6066   -0.5397    0.0000 N   0  0
    4.4587   -0.5148    0.0000 C   0  0
    5.6169   -1.1873    0.0000 N   0  0
    0.8967   -3.4042    0.0000 C   0  0
    3.0430   -2.1463    0.0000 N   0  0
    2.3041   -0.1287    0.0000 C   0  0
    1.6066   -2.9310    0.0000 N   0  0
    0.1744   -2.1671    0.0000 N   0  0
    4.7949   -1.2745    0.0000 C   0  0
    0.1619   -0.5604    0.0000 C   0  0
    3.0430   -3.0015    0.0000 C   0  0
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    5.7830   -0.3736    0.0000 C   0  0
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    0.1744   -3.0015    0.0000 C   0  0  2  0  0  0
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   -0.5563   -0.1495    0.0000 O   0  0
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    3.7488   -4.2262    0.0000 C   0  0
   -1.2537   -2.1671    0.0000 C   0  0
    7.2651   -4.6247    0.0000 C   0  0
    5.7830    1.2786    0.0000 C   0  0
    6.5053    0.8676    0.0000 C   0  0
    0.1412    1.9138    0.0000 C   0  0
   -1.2537   -3.0015    0.0000 C   0  0
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    3.0758    0.2880    0.0000 H   0  0
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    3.0096   -3.8581    0.0000 H   0  0
    0.8563    1.5183    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 23  1  0
 23 36  1  0
 24  6  2  0
 25 11  2  0
 26 23  2  0
 27 22  2  0
 28  3  1  0
 12 29  1  6
 30  8  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 22  1  0
 36 41  1  0
 37 29  1  0
 29 38  1  6
 39 28  1  0
 40 34  1  0
 41 40  1  0
 42 30  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 37  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 29 52  1  1
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDC00159>
7.74472749489669

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4997    0.6065    0.0000 N   0  0
    4.3536    0.6314    0.0000 C   0  0
    5.5126   -0.0416    0.0000 N   0  0
    0.7769   -2.2599    0.0000 C   0  0
    2.9204   -1.0012    0.0000 N   0  0
    2.1976    1.0177    0.0000 C   0  0
    1.4997   -1.7946    0.0000 N   0  0
    0.0665   -1.0219    0.0000 N   0  0
    4.6901   -0.1288    0.0000 C   0  0
    0.0540    0.5857    0.0000 C   0  0
    2.9204   -1.8569    0.0000 C   0  0
    0.7602    1.0095    0.0000 C   0  0  2  0  0  0
    2.9079    0.6107    0.0000 C   0  0  2  0  0  0
    5.6746    0.7727    0.0000 C   0  0
    4.9643    1.1797    0.0000 C   0  0
    0.0665   -1.8569    0.0000 C   0  0  2  0  0  0
    0.0540   -0.2160    0.0000 C   0  0
    3.6308    1.0302    0.0000 C   0  0
    2.2100   -2.2599    0.0000 C   0  0  2  0  0  0
    0.7769   -3.0824    0.0000 O   0  0
   -0.6688    0.9928    0.0000 O   0  0
    6.4598   -3.0824    0.0000 C   0  0
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    3.6432   -2.2599    0.0000 O   0  0
    6.4598   -2.2806    0.0000 O   0  0
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    0.7602    1.8320    0.0000 C   0  0  2  0  0  0
   -0.6480   -0.6024    0.0000 C   0  0
    7.1577   -3.4895    0.0000 O   0  0
    6.3974    1.1797    0.0000 C   0  0
    4.9643    2.0023    0.0000 C   0  0
   -0.6480   -2.2599    0.0000 C   0  0
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    3.6432   -3.0824    0.0000 C   0  0
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    0.0291    3.0616    0.0000 C   0  0
   -1.3584   -1.8569    0.0000 C   0  0
    1.4433    1.4721    0.0000 H   0  0
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    2.8969   -2.7169    0.0000 H   0  0
    0.7460    2.6569    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 42  1  0
 39 33  1  0
 40 28  1  0
 41 39  1  0
 42 41  1  0
 43 44  2  0
 44 31  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 43 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
6.07160414774329

><pIC50 value against TTDC00159>
6.07160414774329

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    5.5573   -1.0982    0.0000 C   0  0
    5.2942   -1.8824    0.0000 C   0  0
    5.9561   -2.3750    0.0000 N   0  0
    6.6301   -1.8956    0.0000 C   0  0
    6.3801   -1.1099    0.0000 C   0  0
    5.1531   -0.3788    0.0000 C   0  0
    4.3282   -0.3681    0.0000 C   0  0
    3.9250    0.3517    0.0000 C   0  0
    4.3458    1.0607    0.0000 O   0  0
    3.0991    0.3623    0.0000 C   0  0
    7.3640   -2.2712    0.0000 C   0  0
    8.0566   -1.8230    0.0000 C   0  0
    8.7911   -2.1988    0.0000 C   0  0
    8.8362   -3.0233    0.0000 O   0  0
    9.4871   -1.7512    0.0000 N   0  0
   10.2205   -2.1289    0.0000 O   0  0
    5.9474   -3.2000    0.0000 C   0  0
    2.6984    1.0821    0.0000 C   0  0
    1.8732    1.0931    0.0000 C   0  0
    1.4502    0.3826    0.0000 C   0  0
    1.8584   -0.3404    0.0000 C   0  0
    2.6822   -0.3479    0.0000 C   0  0
    0.6253    0.3921    0.0000 O   0  0
    0.2210    1.1113    0.0000 C   0  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 20 23  1  0
  1  2  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.09691001300806

><pIC50 value against TTDC00159>
6.10237290870956

$$$$

          11280715032D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.9625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6875   -2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.3125    0.0000 O   0  5  0  0  0  0           0  0  0
    1.3417   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 18  2  0     0  0
 10  8  2  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22  3  1  0     0  0
 23 21  1  0     0  0
  3  5  1  0     0  0
  9 17  1  0     0  0
M  CHG  2   2   1  12  -1
M  END

><pIC50 value against TTDS00095>
5.4089353929735

><pIC50 value against TTDC00159>
5.4089353929735

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
6.6903698325741

><pIC50 value against TTDC00159>
6.34969247686806

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.7611   -8.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5443   -8.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2345   -9.4332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8777   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5850   -8.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8246   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1133   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8183  -10.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3952   -8.5558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5288   -8.2584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7014   -9.6863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5876   -9.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6781  -10.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801  -10.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8903   -9.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3418   -8.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8155  -11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3266  -11.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6613  -12.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4828  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9683  -11.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6309  -11.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1757  -13.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.18442225167573

><pIC50 value against TTDC00159>
6.55284196865778

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.7500    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 14  1  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.77469071827414

><pIC50 value against TTDC00159>
5.77469071827414

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
  4 13  1  1     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDC00159>
7.79588001734407

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    9.2667    1.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917    1.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2667    1.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2667    0.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0542   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 26  2  0     0  0
 12 16  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.52287874528034

><pIC50 value against TTDC00159>
6.52287874528034

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDC00159>
7.10237290870956

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11 18  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20  2  1  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
  2  4  1  0     0  0
 11 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDC00159>
5.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.5750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8625    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0583    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
  4  6  1  0     0  0
 15 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42596873227228

><pIC50 value against TTDC00159>
7.42596873227228

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.6208   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2583   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9208   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13 25  1  0     0  0
 14 26  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 17 23  2  0     0  0
 18 22  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 11  1  0     0  0
 25 24  1  0     0  0
 26 13  1  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 30  1  0     0  0
 30 16  2  0     0  0
  4  5  1  0     0  0
 20 27  2  0     0  0
 29 19  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDC00159>
7.10237290870956

$$$$

          11280715302D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.8000   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2750   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6583   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 20  2  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 15  1  0     0  0
 18 28  1  0     0  0
 19 27  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
  4  2  1  0     0  0
  9 13  2  0     0  0
 21 14  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.9012  -19.3847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1855  -18.9717    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4692  -19.3877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7553  -18.9729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0389  -19.3844    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6744  -18.9718    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6084  -18.9733    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8987  -20.2110    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3861  -19.3833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3847  -20.2118    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708  -20.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6716  -21.4466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3879  -21.8626    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0989  -21.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0964  -20.6234    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1866  -20.6240    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3864  -22.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0977  -23.0986    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6791  -23.8181    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5127  -22.3777    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8188  -23.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5274  -23.1012    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2434  -23.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2421  -24.3387    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5281  -24.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8149  -24.3405    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9598  -24.7594    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
  1  2  1  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 17 18  1  0     0  0
  3  4  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
  5  6  1  0     0  0
 18 21  1  0     0  0
  1  7  2  0     0  0
 21 22  2  0     0  0
  1  8  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 13 14  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDC00159>
5.0268721464003

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -5.3917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0583   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
  4  3  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60032627851896

><pIC50 value against TTDC00159>
6.05305672930217

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    7.5917    2.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8000    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875    3.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042    1.5208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3917    2.5333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  3  1  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15 18  2  0     0  0
 16 22  1  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
  7 19  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49485002168009

><pIC50 value against TTDC00159>
5.49485002168009

$$$$

  SciTegic01161211233D

 31 33  0  0  0  0            999 V2000
   12.5539  -18.5402    0.0000 C   0  0
   13.2703  -18.1269    0.0000 C   0  0
   13.2675  -17.2963    0.0000 C   0  0
   12.5521  -16.8872    0.0000 C   0  0
   11.8391  -18.1273    0.0000 C   0  0
   11.8403  -17.2984    0.0000 C   0  0
   11.0523  -17.0411    0.0000 N   0  0
   10.5641  -17.7110    0.0000 C   0  0
   11.0512  -18.3820    0.0000 N   0  0
   13.9804  -16.8811    0.0000 C   0  0
   14.6964  -17.2909    0.0000 C   0  0
   15.4093  -16.8758    0.0000 C   0  0
   16.1253  -17.2856    0.0000 N   0  0
   15.4062  -16.0508    0.0000 O   0  0
   16.8383  -16.8704    0.0000 O   0  0
    9.7391  -17.7098    0.0000 C   0  0
    9.3276  -16.9947    0.0000 C   0  0
    8.5026  -16.9935    0.0000 C   0  0
    8.0926  -16.2785    0.0000 C   0  0
    7.2683  -16.2769    0.0000 C   0  0
    6.8540  -16.9913    0.0000 C   0  0
    7.2699  -17.7088    0.0000 C   0  0
    8.0927  -17.7068    0.0000 C   0  0
   11.0232  -19.2065    0.0000 C   0  0
   10.2952  -19.5946    0.0000 C   0  0
    9.8987  -18.8710    0.0000 C   0  0
   10.6928  -20.3174    0.0000 C   0  0
    9.5671  -19.9826    0.0000 C   0  0
    9.5391  -20.8071    0.0000 N   0  0
    8.8111  -21.1952    0.0000 C   0  0
   10.2392  -21.2436    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 10 11  2  0
  9 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  1  1  0
 25 27  1  0
 12 13  1  0
 25 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  2  0
 29 30  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
8

$$$$

  SciTegic01161211253D

 41 43  0  0  0  0            999 V2000
   -3.3250   -9.8708    0.0000 C   0  0
   -2.6125   -9.4583    0.0000 C   0  0
   -1.9000   -9.8667    0.0000 C   0  0
   -1.1875   -9.4542    0.0000 C   0  0
   -0.4750   -9.8625    0.0000 C   0  0
    0.2375   -9.4500    0.0000 C   0  0
    0.9500   -9.8583    0.0000 C   0  0
    1.6631   -9.4436    0.0000 C   0  0
    2.3789   -9.8538    0.0000 S   0  0
    1.6605   -8.6186    0.0000 O   0  0
    3.0921   -9.4390    0.0000 C   0  0
    3.8079   -9.8492    0.0000 C   0  0
    4.5210   -9.4344    0.0000 C   0  0
    5.2368   -9.8446    0.0000 C   0  0
    5.9500   -9.4299    0.0000 C   0  0  2  0  0  0
    6.6657   -9.8401    0.0000 C   0  0
    5.9473   -8.6049    0.0000 O   0  0
    7.3789   -9.4253    0.0000 C   0  0
    8.0947   -9.8355    0.0000 N   0  0
    7.3763   -8.6003    0.0000 O   0  0
    8.8078   -9.4207    0.0000 C   0  0
    8.8052   -8.5957    0.0000 C   0  0
    9.4675   -8.1058    0.0000 S   0  0
    9.2100   -7.3220    0.0000 C   0  0
    8.3850   -7.3246    0.0000 C   0  0
    8.1327   -8.1100    0.0000 N   0  0
    7.9011   -6.6622    0.0000 C   0  0
    8.1535   -5.8767    0.0000 S   0  0
    7.4844   -5.3940    0.0000 C   0  0
    7.0762   -6.6649    0.0000 N   0  0
    5.2125   -7.0375    0.0000 C   0  0  2  0  0  0
    5.2083   -7.8625    0.0000 C   0  0
    4.4918   -8.2714    0.0000 O   0  0
    4.5001   -6.6214    0.0000 C   0  0
    4.5043   -5.7964    0.0000 C   0  0
    3.7836   -7.0303    0.0000 C   0  0
    5.9290   -6.6286    0.0000 N   0  0
    5.9332   -5.8036    0.0000 C   0  0
    6.7542   -5.8000    0.0000 C   0  0  2  0  0  0
    5.3500   -5.2201    0.0000 O   0  0
    6.7500   -4.9750    0.0000 H   0  0
 19 21  1  0
  9 11  1  0
 21 22  1  0
 22 23  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 27 28  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
 28 29  1  0
 29 39  1  0
 39 30  1  0
 30 27  2  0
 25 27  1  0
  7  8  1  0
 15 16  1  0
 31 32  1  0
 32 33  2  0
 15 17  1  1
 31 34  1  6
  8  9  1  0
 34 35  1  0
 16 18  1  0
 34 36  1  0
  4  5  1  0
 31 37  1  0
 18 19  1  0
 37 38  1  0
 17 32  1  0
  8 10  2  0
 38 39  1  0
 18 20  2  0
 38 40  2  0
  2  3  1  0
 39 41  1  1
M  END

><pIC50 value against TTDS00095>
7.86327943284359

><pIC50 value against TTDC00159>
5.1249387366083

$$$$

  SciTegic01161211232D

 28 30  0  0  0  0            999 V2000
    0.4110    1.0267    0.0000 C   0  0
    0.4096    0.1991    0.0000 C   0  0
    1.1227   -0.2138    0.0000 C   0  0
    1.8420    0.1997    0.0000 C   0  0
    1.8388    1.0307    0.0000 C   0  0
    1.1207    1.4395    0.0000 C   0  0
    2.5512    1.4467    0.0000 C   0  0
    3.2678    1.0377    0.0000 C   0  0
    3.9801    1.4539    0.0000 C   0  0
    4.6967    1.0449    0.0000 N   0  0
    3.9761    2.2788    0.0000 O   0  0
    5.4090    1.4609    0.0000 O   0  0
   -0.3054   -0.2124    0.0000 C   0  0
   -1.0193    0.2012    0.0000 N   0  0
   -1.7344   -0.2103    0.0000 C   0  0
   -1.0181    1.0262    0.0000 C   0  0
   -1.7320    1.4397    0.0000 C   0  0
   -1.7307    2.2647    0.0000 O   0  0
   -2.4483    0.2033    0.0000 C   0  0
   -3.1629   -0.2075    0.0000 C   0  0
   -3.8580   -1.3497    0.0000 N   0  0
   -3.0969   -1.0315    0.0000 C   0  0
   -4.3958   -0.7239    0.0000 C   0  0
   -3.9658   -0.0235    0.0000 C   0  0
   -4.3573    0.6970    0.0000 C   0  0
   -5.1787    0.7183    0.0000 C   0  0
   -5.6069    0.0131    0.0000 C   0  0
   -5.2130   -0.7046    0.0000 C   0  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDS00095>
9.25963731050576

><pIC50 value against TTDC00159>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -1.9958   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    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  9  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13 16  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  7  5  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.14266750356873

><pIC50 value against TTDC00159>
7.14266750356873

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  5 10  1  6     0  0
  4 11  1  1     0  0
 12 27  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 23  2  0     0  0
  6 19  1  6     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 18  1  0     0  0
 26 11  1  0     0  0
 27 31  1  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 19  1  0     0  0
 31 35  1  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 30  1  0     0  0
  4  6  1  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDC00159>
7.42021640338319

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.8708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.14874165128093

><pIC50 value against TTDC00159>
5.14874165128093

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.0125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 23  1  0     0  0
  5 12  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDC00159>
7.60205999132796

$$$$

          05080814032D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   10.8193  -24.7605    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9961  -24.7605    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0005  -23.9552    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7948  -23.7666    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917  -22.9446    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9807  -22.7621    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7912  -21.9647    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9953  -23.7723    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8071  -23.9483    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4828  -25.4069    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3027  -21.3168    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4351  -22.4279    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4433  -24.2772    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1556  -22.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8645  -22.4077    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5850  -22.8102    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2940  -22.3874    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0145  -22.7900    0.0000 S   0  0  0  0  0  0           0  0  0
   16.7234  -22.3673    0.0000 S   0  0  0  0  0  0           0  0  0
   17.4439  -22.7699    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4507  -23.5957    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1705  -23.9982    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8804  -23.5753    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8660  -22.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1457  -22.3470    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3552  -24.2932    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4297  -21.2804    0.0000 H   0  0  0  0  0  0           0  0  0
   10.4005  -25.4697    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6427  -24.7569    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7838  -22.7700    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9989  -22.9540    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667  -22.0516    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6126  -21.2846    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0212  -21.9974    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6510  -21.6396    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583  -20.9219    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6404  -20.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8154  -20.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4100  -20.9419    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8302  -21.6484    0.0000 C   0  0  0  0  0  0           0  0  0
  9  2  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
  2 10  2  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  2  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
  1  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5 12  1  1     0  0
  8 26  1  1     0  0
  3  4  1  0     0  0
 34 27  1  1     0  0
  4 13  2  0     0  0
  1 28  1  0     0  0
  4  5  1  0     0  0
  1 29  1  0     0  0
 30 34  1  0     0  0
 12 14  1  0     0  0
  5  6  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
 32 35  1  0     0  0
  6  7  1  0     0  0
 36 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 34  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 31  8  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  2  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.32790214206428

><pIC50 value against TTDC00159>
8.3767507096021

$$$$

          03140815512D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
   10.4708  -19.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1853  -19.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7564  -19.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0419  -19.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6129  -19.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8985  -19.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1840  -19.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4695  -19.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1840  -20.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8985  -18.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6129  -18.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6129  -17.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3274  -18.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3274  -19.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0419  -18.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7542  -17.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4580  -18.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6238  -17.4388    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7551  -19.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1625  -20.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375  -19.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0450  -20.2201    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
 11 13  1  0     0  0
  1  2  1  0     0  0
  6  7  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
  4 14  1  0     0  0
 15 18  1  0     0  0
  7  9  2  0     0  0
  8 19  1  0     0  0
 19 20  1  0     0  0
  6 10  1  1     0  0
 19 21  1  0     0  0
 14  5  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.72124639904717

$$$$

  SciTegic01161211242D

 21 22  0  0  0  0            999 V2000
   -0.7269    1.4205    0.0000 S   0  0
   -0.0829    1.9350    0.0000 C   0  0
   -0.3707    2.7082    0.0000 C   0  0
   -1.1974    2.6710    0.0000 C   0  0
   -1.4135    1.8757    0.0000 C   0  0
    0.6302    1.5201    0.0000 C   0  0
    0.6274    0.6951    0.0000 O   0  0
    1.3460    1.9302    0.0000 C   0  0
    2.0591    1.5153    0.0000 F   0  0
    1.3488    2.7552    0.0000 F   0  0
    2.0203    2.4102    0.0000 F   0  0
   -2.1866    1.5882    0.0000 C   0  0
   -2.8756    2.0420    0.0000 O   0  0
   -3.5201    1.5270    0.0000 N   0  0
   -3.2295    0.7548    0.0000 C   0  0
   -2.4054    0.7927    0.0000 N   0  0
   -3.6832    0.0658    0.0000 C   0  0
   -4.5068    0.1143    0.0000 S   0  0
   -4.9606   -0.5747    0.0000 C   0  0
   -5.2250    0.5292    0.0000 O   0  0
   -4.2958    0.9167    0.0000 O   0  0
  5  1  1  0
  8 11  1  0
 12 13  1  0
  1  2  1  0
  2  6  1  0
  6  7  2  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
M  END

><pIC50 value against TTDS00095>
5.60730304674033

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -5.6583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4417   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.4292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -2.0000    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.7625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
  5  4  2  0     0  0
  8 12  1  0     0  0
 25 26  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.92811799269387

><pIC50 value against TTDC00159>
6.92811799269387

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
   -1.0000    1.8083    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7875    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917    3.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    2.6083    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8917    2.7958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7833    0.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7042    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0417   -0.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2500    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292    3.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    3.4333    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  9  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21 16  2  0     0  0
 22  1  1  0     0  0
 23 10  1  0     0  0
 12 24  1  1     0  0
 25 22  1  0     0  0
 14 26  1  1     0  0
 15 27  1  1     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 10 32  1  1     0  0
 25 23  1  0     0  0
  6 15  1  0     0  0
 13  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
9.52287874528034

$$$$

          11280715142D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 29  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 31  1  0     0  0
 21  1  1  0     0  0
 22 10  1  0     0  0
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 28 23  1  0     0  0
 29 35  1  0     0  0
 30 14  2  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 18  2  0     0  0
 34 21  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  5  4  2  0     0  0
  7 10  1  0     0  0
  8 25  1  0     0  0
 20 32  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDC00159>
5.69897000433602

$$$$

  SciTegic02021212262D

 28 29  0  0  0  0            999 V2000
   11.7425  -14.7763    0.0000 C   0  0
   11.0310  -15.1887    0.0000 C   0  0
   10.3154  -14.7763    0.0000 C   0  0
   11.7425  -13.9516    0.0000 O   0  0
   12.4580  -15.1887    0.0000 N   0  0
   13.1736  -14.7763    0.0000 O   0  0
    6.9038  -15.6010    0.0000 C   0  0
    7.3884  -14.9358    0.0000 N   0  0
    8.1728  -15.1887    0.0000 C   0  0
    8.1728  -16.0134    0.0000 C   0  0
    7.3885  -16.2660    0.0000 N   0  0
    8.8883  -14.7763    0.0000 C   0  0
    9.6039  -15.1887    0.0000 C   0  0
    9.6039  -16.0134    0.0000 C   0  0
    8.8883  -16.4257    0.0000 C   0  0
    6.0792  -15.6010    0.0000 C   0  0
    5.6668  -14.8854    0.0000 C   0  0
    4.8421  -14.8854    0.0000 C   0  0
    5.2545  -14.1698    0.0000 C   0  0
    6.0792  -14.1698    0.0000 C   0  0
    6.9729  -16.9820    0.0000 C   0  0
    6.1492  -16.9750    0.0000 C   0  0
    5.7329  -17.6873    0.0000 C   0  0
    4.9087  -17.6848    0.0000 N   0  0
    4.5291  -18.4165    0.0000 C   0  0
    4.4605  -16.9911    0.0000 C   0  0
    5.4519  -16.5584    0.0000 C   0  0
    6.0388  -16.1049    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  7 16  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 23 24  1  0
 11 21  1  0
  3 13  1  0
 27 22  1  0
 22 28  1  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDC00159>
8.10237290870956

$$$$

          11280715452D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
   -2.9583    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    0.6958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1458   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9500   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7875    0.6958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9583   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542    1.5333    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1333   -1.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1583    0.5083    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500    1.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875    1.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7792    2.3958    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6333   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5875    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3083    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0583   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 36  1  0     0  0
 15  1  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 12 19  1  6     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
  5 24  1  1     0  0
 25  2  1  0     0  0
 26 19  1  0     0  0
 27 31  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 10 32  1  6     0  0
 33 27  1  0     0  0
 34 25  1  0     0  0
 13 35  1  1     0  0
 36 41  1  0     0  0
 37 24  1  0     0  0
 38 24  1  0     0  0
 39 33  1  0     0  0
 40 35  1  0     0  0
 41 42  1  0     0  0
 42 40  1  0     0  0
 43 37  1  0     0  0
 32 34  1  0     0  0
 13  9  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.13667713987954

><pIC50 value against TTDC00159>
6.21467016498923

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
   -3.3208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.5625    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8958    0.0583    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6458   -0.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0708   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2000   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6208   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625    1.2208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6708   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 28  1  0     0  0
 10  1  2  0     0  0
  4 11  1  6     0  0
 12  3  2  0     0  0
  5 13  1  1     0  0
 14  7  1  0     0  0
 15 29  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
  6 27  1  1     0  0
 28 34  1  0     0  0
 29 40  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 38  1  0     0  0
 35 33  1  0     0  0
 36 26  1  0     0  0
 37 26  1  0     0  0
 38 35  1  0     0  0
 39 27  1  0     0  0
 40 41  1  0     0  0
 41 39  1  0     0  0
 22 24  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.67778070526608

><pIC50 value against TTDC00159>
8.67778070526608

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4623    0.7311    0.0000 N   0  0
    4.3162    0.7602    0.0000 C   0  0
    5.4752    0.0955    0.0000 N   0  0
    0.7395   -2.1435    0.0000 C   0  0
    2.8913   -0.8641    0.0000 N   0  0
    2.1727    1.1465    0.0000 C   0  0
    1.4623   -1.6742    0.0000 N   0  0
    0.0374   -0.9015    0.0000 N   0  0
    4.6527    0.0083    0.0000 C   0  0
    0.0166    0.7104    0.0000 C   0  0
    2.8913   -1.7365    0.0000 C   0  0
    0.7270    1.1299    0.0000 C   0  0  2  0  0  0
    2.8706    0.7436    0.0000 C   0  0  2  0  0  0
    5.6455    0.8973    0.0000 C   0  0
    4.9393    1.3044    0.0000 C   0  0
    0.0374   -1.7240    0.0000 C   0  0  2  0  0  0
    0.0166   -0.0914    0.0000 C   0  0
    3.5934    1.1673    0.0000 C   0  0
    2.1851   -2.1435    0.0000 C   0  0  2  0  0  0
    0.7395   -2.9661    0.0000 O   0  0
   -0.6979    1.1174    0.0000 O   0  0
    2.1560    1.9691    0.0000 O   0  0
    3.6141   -2.1435    0.0000 O   0  0
    5.7452   -3.3815    0.0000 C   0  0
    5.7452   -4.1749    0.0000 O   0  0
    6.0318   -0.5276    0.0000 O   0  0
    0.7270    1.9524    0.0000 C   0  0  2  0  0  0
   -0.6812   -0.4778    0.0000 C   0  0
    6.4680   -2.9661    0.0000 O   0  0
    6.3683    1.3044    0.0000 C   0  0
    4.9393    2.1394    0.0000 C   0  0
   -0.6812   -2.1435    0.0000 C   0  0
    2.1727   -2.9661    0.0000 C   0  0
    5.0390   -2.9661    0.0000 C   0  0
    0.0042    2.3554    0.0000 C   0  0
    1.4332    2.3761    0.0000 C   0  0
    6.0318   -1.3501    0.0000 C   0  0
    7.1577   -3.3691    0.0000 C   0  0
    4.3162   -3.3815    0.0000 C   0  0
    2.8913   -3.3815    0.0000 C   0  0
   -1.3916   -0.9015    0.0000 C   0  0
    3.6141   -2.9661    0.0000 C   0  0
    5.6455    2.5631    0.0000 C   0  0
    6.3683    2.1394    0.0000 C   0  0
    0.0042    3.1987    0.0000 C   0  0
   -1.3916   -1.7240    0.0000 C   0  0
    1.4091    1.5939    0.0000 H   0  0
    2.9252    1.5668    0.0000 H   0  0
    0.0332   -2.5490    0.0000 H   0  0
    2.8676   -2.6069    0.0000 H   0  0
    0.7139    2.7773    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 42  1  0
 40 33  1  0
 41 28  1  0
 42 40  1  0
 43 31  1  0
 44 43  2  0
 45 35  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 44 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDC00159>
9.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.7167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.2250    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 10  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 17  2  0     0  0
 24 16  2  0     0  0
  8  7  2  0     0  0
 24 23  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDC00159>
6.46852108295774

$$$$

  SciTegic01161211232D

 22 23  0  0  0  0            999 V2000
    2.3361   -6.6541    0.0000 C   0  0
    2.3349   -7.4815    0.0000 C   0  0
    3.0497   -7.8944    0.0000 C   0  0
    3.7662   -7.4810    0.0000 C   0  0
    3.7633   -6.6505    0.0000 C   0  0
    3.0479   -6.2414    0.0000 C   0  0
    4.4762   -6.2353    0.0000 N   0  0
    5.1922   -6.6451    0.0000 S   0  0
    5.9052   -6.2299    0.0000 C   0  0
    6.6196   -6.6432    0.0000 C   0  0
    7.3320   -6.2287    0.0000 C   0  0
    7.3293   -5.4028    0.0000 C   0  0
    6.6083   -4.9932    0.0000 C   0  0
    5.8988   -5.4100    0.0000 C   0  0
    4.7750   -7.3542    0.0000 O   0  0
    5.6000   -7.3542    0.0000 O   0  0
    8.0478   -6.6388    0.0000 C   0  0
    8.7609   -6.2240    0.0000 C   0  0
    9.4768   -6.6341    0.0000 C   0  0
    9.4795   -7.4591    0.0000 O   0  0
   10.1899   -6.2193    0.0000 N   0  0
   10.9057   -6.6294    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  2  0
  3  4  2  0
  8 16  2  0
  7  8  1  0
 11 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00095>
9.07058107428571

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    4.9000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  5  1  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 15 14  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.22184874961636

><pIC50 value against TTDC00159>
5.22184874961636

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.1542   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958   -2.7750    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 11  1  0     0  0
  5 18  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21  4  1  0     0  0
 22 27  1  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 15 12  2  0     0  0
  5 22  2  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.7851561519523

><pIC50 value against TTDC00159>
6.7851561519523

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
   13.9263   -3.4397    0.0000 C   0  0
   14.6386   -3.0236    0.0000 C   0  0
   15.3552   -3.4326    0.0000 C   0  0
   16.0676   -3.0166    0.0000 N   0  0
   15.3592   -4.2576    0.0000 O   0  0
   16.7840   -3.4256    0.0000 O   0  0
    6.7863   -3.4695    0.0000 C   0  0
    6.7849   -4.2971    0.0000 C   0  0
    7.4979   -4.7100    0.0000 C   0  0
    8.2172   -4.2965    0.0000 C   0  0
    8.2142   -3.4655    0.0000 C   0  0
    7.4960   -3.0568    0.0000 C   0  0
    8.9265   -3.0495    0.0000 C   0  0
    9.6430   -3.4585    0.0000 N   0  0
   10.3555   -3.0423    0.0000 C   0  0
   11.0719   -3.4513    0.0000 N   0  0
   11.7844   -3.0353    0.0000 C   0  0
    8.9224   -2.2245    0.0000 O   0  0
   10.3513   -2.2175    0.0000 O   0  0
   12.5008   -3.4443    0.0000 C   0  0
   13.2133   -3.0283    0.0000 C   0  0
  4  6  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  2  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  5  2  0
 13 18  2  0
  9 10  2  0
 15 19  2  0
  2  3  1  0
 17 20  1  0
 10 11  1  0
 20 21  1  0
 21  1  1  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDC00159>
7.69897000433602

$$$$

          11280715142D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.6375   -2.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 17  1  0     0  0
 11 14  2  0     0  0
 12  2  2  0     0  0
 13  8  2  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17 22  1  0     0  0
 18  7  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 17 21  2  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.04575749056067

><pIC50 value against TTDC00159>
6

$$$$

          11280715552D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    8.2292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -4.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4958   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6708   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9458   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3333   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8083   -4.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3833   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5208   -4.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -5.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -4.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -4.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0833   -6.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8042   -5.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3833   -3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0458   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9583   -2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8333   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8208   -2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4375   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2833    0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4333   -1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6583   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9458   -5.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1833   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
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  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12 23  1  0     0  0
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 14 11  1  0     0  0
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 16  1  1  0     0  0
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 18 34  1  0     0  0
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 21  8  1  0     0  0
 22 18  2  0     0  0
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 25 17  2  0     0  0
 26  4  1  0     0  0
 27 25  1  0     0  0
 28  5  1  0     0  0
 29 26  1  0     0  0
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 31  9  1  0     0  0
 32 25  1  0     0  0
 33 10  1  0     0  0
 34 39  1  0     0  0
 15 35  1  6     0  0
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 44 36  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
  9 10  2  0     0  0
 43 42  1  0     0  0
 46 44  2  0     0  0
  6  8  1  0     0  0
 21 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.09691001300806

><pIC50 value against TTDC00159>
6.58502665202918

$$$$

          08180812482D 1   1.00000     0.00000     0

 76 81  0     0  0            999 V2000
   -3.8422   -2.2771    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0875   -1.9437    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3900   -1.6619    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9784   -0.9480    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1660   -1.1232    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7482   -0.4048    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3025    0.2147    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0627   -0.1211    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1285    1.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3756   -2.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6586   -1.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9467   -2.3693    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2297   -1.9611    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4822   -2.3780    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4772   -3.2030    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1992   -1.9699    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9112   -2.3867    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6281   -1.9786    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3401   -2.3954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0570   -1.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7690   -2.4041    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4860   -1.9960    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1979   -2.4128    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4910   -1.1710    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7640   -3.2291    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0470   -3.6373    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0420   -4.4622    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3350   -3.2204    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3234   -4.8692    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3180   -5.6934    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0305   -6.1111    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7498   -5.6985    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7517   -4.8756    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0265   -6.9361    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0575   -7.7560    0.0000 N   0  3  0  0  0  0           0  0  0
    4.0879   -8.5792    0.0000 N   0  5  0  0  0  0           0  0  0
    6.9149   -2.0047    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6268   -2.4216    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3438   -2.0134    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0557   -2.4303    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7727   -2.0221    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4846   -2.4390    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2016   -2.0309    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2067   -1.2059    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9136   -2.4477    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6305   -2.0396    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3425   -2.4564    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0595   -2.0483    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7714   -2.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4884   -2.0570    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2003   -2.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9173   -2.0657    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6292   -2.4826    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3462   -2.0744    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9223   -1.2407    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2104   -0.8239    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2154    0.0011    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0544   -2.4927    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7709   -2.0853    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7764   -1.2594    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0594   -0.8427    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3458   -1.2525    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8839    0.4791    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6337    1.2652    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5491    0.4872    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8107    1.2671    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2666    1.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4608    1.7173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2020    0.9331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7478    0.3221    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4928   -0.8503    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2053   -1.2662    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9217   -0.8571    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6342   -1.2730    0.0000 N   0  0  0  0  0  0           0  0  0
   21.9256   -0.0321    0.0000 O   0  0  0  0  0  0           0  0  0
   23.3506   -0.8639    0.0000 O   0  0  0  0  0  0           0  0  0
 23 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  4  5  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  7  9  2  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 41 42  1  0     0  0
  1  2  1  0     0  0
 42 43  1  0     0  0
 21 20  1  4     0  0
 43 44  2  0     0  0
  2 10  1  4     0  0
 43 45  1  0     0  0
 21 22  1  0     0  0
 45 46  1  0     0  0
 46 47  1  0     0  0
 22 23  1  0     0  0
 47 48  1  0     0  0
 10 11  1  0     0  0
 48 49  1  0     0  0
 22 24  2  0     0  0
 49 50  1  0     0  0
  2  5  1  0     0  0
 50 51  1  0     0  0
 21 25  1  0     0  0
 51 52  1  0     0  0
 11 12  1  0     0  0
 52 53  1  0     0  0
 25 26  1  0     0  0
 53 54  1  0     0  0
  4  3  1  4     0  0
 52 55  1  0     0  0
 26 27  1  0     0  0
 55 56  1  0     0  0
 12 13  1  0     0  0
 56 57  1  0     0  0
 26 28  2  0     0  0
 54 58  2  0     0  0
  3  1  1  0     0  0
 58 59  1  0     0  0
 27 29  2  0     0  0
 59 60  2  0     0  0
 13 14  1  0     0  0
 60 61  1  0     0  0
 29 30  1  0     0  0
 61 62  2  0     0  0
 62 54  1  0     0  0
 57 63  2  0     0  0
  5  6  1  4     0  0
 30 31  2  0     0  0
 63 64  1  0     0  0
 64 66  1  0     0  0
 65 57  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 65 66  2  0     0  0
  6  7  1  0     0  0
 66 67  1  0     0  0
 32 33  2  0     0  0
 67 68  2  0     0  0
 33 27  1  0     0  0
 68 69  1  0     0  0
 14 16  1  0     0  0
 69 70  2  0     0  0
 70 65  1  0     0  0
 31 34  1  0     0  0
 60 71  1  0     0  0
  7  8  1  0     0  0
 71 72  2  0     0  0
 34 35  2  0     0  0
 72 73  1  0     0  0
 16 17  1  0     0  0
 73 74  1  0     0  0
 35 36  2  0     0  0
 73 75  2  0     0  0
  8  4  1  0     0  0
 74 76  1  0     0  0
M  CHG  2  35   1  36  -1
M  END

><pIC50 value against TTDS00095>
7.13667713987954

><pIC50 value against TTDC00159>
8.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -2.3208    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12  5  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
 15  6  2  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22  6  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 29  2  0     0  0
 10 12  2  0     0  0
 19 11  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.73754891026957

><pIC50 value against TTDC00159>
5.73754891026957

$$$$

          11280715142D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.6375   -2.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3625   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 14  1  0     0  0
  9  6  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 21  2  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 17 16  2  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.52287874528034

><pIC50 value against TTDC00159>
5

$$$$

  SciTegic06141115222D

 18 18  0  0  0  0            999 V2000
    2.2707   -6.7279    0.0000 C   0  0
    2.2713   -5.9002    0.0000 C   0  0
    2.9886   -5.4818    0.0000 C   0  0
    2.9829   -4.6523    0.0000 C   0  0
    3.7002   -4.2340    0.0000 C   0  0
    3.6986   -3.4023    0.0000 C   0  0
    1.5534   -7.1462    0.0000 O   0  0
    2.9938   -7.1390    0.0000 N   0  0
    4.4158   -2.9840    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2268    0.0000 C   0  0
    5.8574   -4.6363    0.0000 C   0  0
    6.5747   -4.2180    0.0000 C   0  0
    6.5753   -3.3902    0.0000 C   0  0
    5.8523   -2.9791    0.0000 C   0  0
    2.9959   -7.9711    0.0000 O   0  0
    4.4133   -2.1582    0.0000 O   0  5
    7.2947   -4.6318    0.0000 Cl  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
 13 18  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDC00159>
5.92081875395237

$$$$

          11280715372D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 21  1  0     0  0
 18  6  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 24  1  0     0  0
 11 14  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.65757731917779

><pIC50 value against TTDC00159>
6.65757731917779

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.6167    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287    0.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0407    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0407    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7564    2.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4696    1.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1853    2.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9002    1.7383    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1894    2.9779    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6151    2.1501    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7546    0.5073    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6142   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6142   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8966   -1.9591    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8962   -2.7834    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6112   -3.1967    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3281   -2.7798    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3249   -1.9569    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
  5  6  2  0     0  0
 11 13  1  0     0  0
  4 14  2  0     0  0
  3  7  1  0     0  0
  7 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.45593195564972

><pIC50 value against TTDC00159>
6.45593195564972

$$$$

  Mrv0541 04051115152D          

 21 21  0  0  0  0            999 V2000
   -4.0544   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.4029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.7240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.7049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
5.17392519729917

><pIC50 value against TTDC00159>
5.17392519729917

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.3727   -0.2912    0.0000 N   0  0
    4.2303   -0.2621    0.0000 C   0  0
    5.3909   -0.9276    0.0000 N   0  0
    0.6489   -3.1696    0.0000 C   0  0
    2.7995   -1.8885    0.0000 N   0  0
    2.0632    0.1248    0.0000 C   0  0
    1.3727   -2.6830    0.0000 N   0  0
   -0.0624   -1.9259    0.0000 N   0  0
    4.5673   -1.0150    0.0000 C   0  0
   -0.0749   -0.3120    0.0000 C   0  0
    2.7995   -2.7495    0.0000 C   0  0
    0.6281    0.1081    0.0000 C   0  0  2  0  0  0
    2.7828   -0.2787    0.0000 C   0  0  2  0  0  0
    5.5573   -0.1248    0.0000 C   0  0
    4.8460    0.2953    0.0000 C   0  0
   -0.0624   -2.7495    0.0000 C   0  0  2  0  0  0
   -0.0749   -1.1148    0.0000 C   0  0
    3.5066    0.1456    0.0000 C   0  0
    2.0882   -3.1696    0.0000 C   0  0  2  0  0  0
    0.6489   -3.9932    0.0000 O   0  0
   -0.7945    0.1081    0.0000 O   0  0
    2.0632    0.9484    0.0000 O   0  0
    3.5190   -3.1696    0.0000 O   0  0
    5.6571   -4.3968    0.0000 C   0  0
    5.6529   -5.2037    0.0000 O   0  0
    5.9441   -1.5516    0.0000 O   0  0
    0.6281    0.9484    0.0000 C   0  0  2  0  0  0
    6.3767   -3.9932    0.0000 C   0  0
   -0.7820   -1.5017    0.0000 C   0  0
    6.3642   -3.1863    0.0000 O   0  0
    6.2811    0.2953    0.0000 C   0  0
    4.8460    1.1189    0.0000 C   0  0
   -0.7820   -3.1489    0.0000 C   0  0
    2.0757   -3.9932    0.0000 C   0  0
    4.9458   -3.9932    0.0000 C   0  0
   -0.0956    1.3560    0.0000 C   0  0
    1.3394    1.3685    0.0000 C   0  0
    7.0672   -4.3718    0.0000 C   0  0
    5.9399   -2.3752    0.0000 C   0  0
    2.7995   -4.3968    0.0000 C   0  0
    4.2303   -4.3968    0.0000 C   0  0
   -1.4933   -1.9259    0.0000 C   0  0
    3.5190   -3.9932    0.0000 C   0  0
    6.2811    1.1189    0.0000 C   0  0
    5.5573    1.5432    0.0000 C   0  0
   -0.0956    2.1796    0.0000 C   0  0
   -1.4933   -2.7495    0.0000 C   0  0
    1.3103    0.5720    0.0000 H   0  0
    2.8345    0.5447    0.0000 H   0  0
   -0.0734   -3.5744    0.0000 H   0  0
    2.7741   -3.6280    0.0000 H   0  0
    0.6196    1.7734    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 35  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 27  1  0
 27 37  1  6
 38 28  1  0
 39 26  1  0
 40 34  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
9.52287874528034

><pIC50 value against TTDC00159>
9.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 16  1  0     0  0
 11 15  2  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19  4  1  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 21 12  1  0     0  0
  6 11  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.08092190762393

><pIC50 value against TTDC00159>
6.08092190762393

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.3500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625    0.3250    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9 16  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  5  2  0     0  0
 16 19  1  0     0  0
 17 10  2  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 20  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 10  5  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.09151498112135

><pIC50 value against TTDC00159>
5.39794000867204

$$$$

  Mrv0541 04051115152D          

 22 22  0  0  0  0            999 V2000
   -1.2827   -4.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -3.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -3.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -0.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8607   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 18  2  2  0  0  0  0
 12  3  2  0  0  0  0
 18  4  1  0  0  0  0
  9  5  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
9.82390874094432

><pIC50 value against TTDC00159>
9.09691001300806

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDC00159>
5.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.6542   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
  5  4  1  0     0  0
 19 24  2  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.32422165832592

><pIC50 value against TTDC00159>
6.32422165832592

$$$$

          11280715342D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.4208    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2917    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  8  2  0     0  0
  6 12  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  4  1  0     0  0
 16 19  2  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 11  6  1  0     0  0
 16 20  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.68767451768487

><pIC50 value against TTDC00159>
6.68767451768487

$$$$

  SciTegic01161211253D

 47 50  0  0  0  0            999 V2000
   -3.5292  -10.2208    0.0000 C   0  0
   -2.8167   -9.8083    0.0000 C   0  0
   -2.1042  -10.2167    0.0000 C   0  0
   -1.3917   -9.8042    0.0000 C   0  0
   -0.6792  -10.2125    0.0000 C   0  0
    0.0333   -9.8000    0.0000 C   0  0
    0.7458  -10.2083    0.0000 C   0  0
    1.4590   -9.7936    0.0000 C   0  0
    2.1748  -10.2038    0.0000 S   0  0
    1.4563   -8.9686    0.0000 O   0  0
    2.8879   -9.7890    0.0000 C   0  0
    3.6037  -10.1992    0.0000 C   0  0
    4.3169   -9.7844    0.0000 C   0  0
    5.0326  -10.1946    0.0000 C   0  0
    5.7458   -9.7799    0.0000 C   0  0  2  0  0  0
    6.4616  -10.1901    0.0000 C   0  0
    5.7432   -8.9549    0.0000 O   0  0
    7.1747   -9.7753    0.0000 C   0  0
    7.8905  -10.1855    0.0000 N   0  0
    7.1721   -8.9503    0.0000 O   0  0
    8.6037   -9.7707    0.0000 C   0  0
    8.6010   -8.9457    0.0000 C   0  0
    9.2633   -8.4558    0.0000 S   0  0
    9.0059   -7.6720    0.0000 C   0  0
    8.1808   -7.6746    0.0000 C   0  0
    7.9285   -8.4600    0.0000 N   0  0
    7.6970   -7.0122    0.0000 C   0  0
    7.9493   -6.2267    0.0000 S   0  0
    7.2803   -5.7440    0.0000 C   0  0
    6.8720   -7.0149    0.0000 N   0  0
    6.5500   -6.1500    0.0000 C   0  0  2  0  0  0
    6.5458   -5.3250    0.0000 C   0  0
    7.2582   -4.9089    0.0000 C   0  0
    5.0274   -8.5446    0.0000 C   0  0
    5.0247   -7.7197    0.0000 C   0  0  2  0  0  0
    4.3142   -8.9594    0.0000 O   0  0
    4.3089   -7.3094    0.0000 C   0  0
    4.3063   -6.4844    0.0000 C   0  0
    3.5958   -7.7242    0.0000 C   0  0
    5.7379   -7.3049    0.0000 N   0  0
    5.7352   -6.4799    0.0000 C   0  0
    5.0195   -6.0697    0.0000 O   0  0
    7.9739   -5.3203    0.0000 C   0  0
    8.6858   -4.9049    0.0000 C   0  0
    8.6821   -4.0791    0.0000 C   0  0
    7.9605   -3.6704    0.0000 C   0  0
    7.2515   -4.0881    0.0000 C   0  0
  1  2  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 27 28  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
 28 29  1  0
 29 31  1  0
 31 30  1  0
 30 27  2  0
 25 27  1  0
  7  8  1  0
 15 16  1  0
 31 32  1  1
 32 33  1  0
 15 17  1  1
 17 34  1  0
  8  9  1  0
 34 35  1  0
 16 18  1  0
 34 36  2  0
  4  5  1  0
 35 37  1  6
 18 19  1  0
 37 38  1  0
  8 10  2  0
 37 39  1  0
 18 20  2  0
 35 40  1  0
  2  3  1  0
 40 41  1  0
 19 21  1  0
 41 42  2  0
 41 31  1  0
  9 11  1  0
 33 43  2  0
 21 22  1  0
 43 44  1  0
 22 23  1  0
 44 45  2  0
  5  6  1  0
 45 46  1  0
 11 12  1  0
 46 47  2  0
 47 33  1  0
M  END

><pIC50 value against TTDS00095>
8.34678748622466

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
  2  4  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.72124639904717

><pIC50 value against TTDC00159>
5.72124639904717

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.8239   -0.3407    0.0000 N   0  0
    4.6780   -0.3116    0.0000 C   0  0
    5.8371   -0.9846    0.0000 N   0  0
    1.1134   -3.2156    0.0000 C   0  0
    3.2655   -1.9361    0.0000 N   0  0
    2.5301    0.0748    0.0000 C   0  0
    1.8239   -2.7461    0.0000 N   0  0
    0.3905   -1.9735    0.0000 N   0  0
    5.0145   -1.0636    0.0000 C   0  0
    0.3863   -0.3614    0.0000 C   0  0
    3.2655   -2.8084    0.0000 C   0  0
    1.1010    0.0581    0.0000 C   0  0  2  0  0  0
    3.2447   -0.3282    0.0000 C   0  0  2  0  0  0
    6.0074   -0.1787    0.0000 C   0  0
    5.2971    0.2243    0.0000 C   0  0
    0.3905   -2.7960    0.0000 C   0  0  2  0  0  0
    0.3905   -1.1633    0.0000 C   0  0
    3.9551    0.0955    0.0000 C   0  0
    2.5467   -3.2156    0.0000 C   0  0  2  0  0  0
    1.1010   -4.0382    0.0000 O   0  0
   -0.3365    0.0457    0.0000 O   0  0
    2.5176    0.8974    0.0000 O   0  0
    3.9758   -3.2156    0.0000 O   0  0
    6.3939   -1.5995    0.0000 O   0  0
    1.0885    0.8807    0.0000 C   0  0  2  0  0  0
   -0.3198   -1.5496    0.0000 C   0  0
    6.7303    0.2243    0.0000 C   0  0
    5.2971    1.0677    0.0000 C   0  0
   -0.3198   -3.2156    0.0000 C   0  0
    2.5467   -4.0382    0.0000 C   0  0
    0.3656    1.2837    0.0000 C   0  0
    1.8073    1.3045    0.0000 C   0  0
    6.3856   -2.4221    0.0000 C   0  0
    3.2572   -4.4537    0.0000 C   0  0
   -1.0303   -1.9735    0.0000 C   0  0
    6.8218   -4.0382    0.0000 C   0  0
    6.1113   -4.4537    0.0000 C   0  0
    3.9676   -4.0382    0.0000 C   0  0
    4.6780   -4.4537    0.0000 C   0  0
    5.4009   -4.0382    0.0000 C   0  0
    6.7303    1.0677    0.0000 C   0  0
    6.0074    1.4831    0.0000 C   0  0
    0.3614    2.1271    0.0000 C   0  0
   -1.0303   -2.7960    0.0000 C   0  0
    7.5198   -4.4412    0.0000 C   0  0
    1.7765    0.5317    0.0000 H   0  0
    3.2911    0.4955    0.0000 H   0  0
    0.3937   -3.6210    0.0000 H   0  0
    3.2354   -3.6698    0.0000 H   0  0
    1.0785    1.7056    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 14  2  0
 28 15  2  0
 16 29  1  1
 19 30  1  6
 31 25  1  0
 25 32  1  6
 33 24  1  0
 34 30  1  0
 35 26  1  0
 36 37  1  0
 37 40  1  0
 38 34  1  0
 39 38  1  0
 40 39  1  0
 41 42  2  0
 42 28  1  0
 43 31  1  0
 44 35  1  0
 45 36  1  0
 14  3  1  0
  4  7  1  0
 29 44  1  0
 41 27  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 25 50  1  1
M  END

><pIC50 value against TTDS00095>
7.21467016498923

><pIC50 value against TTDC00159>
7.21467016498923

$$$$

          11280715302D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.9333   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1333   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3458   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17 22  2  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27 19  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
  2  5  1  0     0  0
 28 30  2  0     0  0
 27 15  1  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDC00159>
8

$$$$

          11280715492D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   11.0772  -18.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3701  -17.7209    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6486  -18.1210    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9431  -17.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2215  -18.0948    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5122  -17.6709    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7988  -17.7407    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0612  -18.9671    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7906  -18.0710    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7784  -18.8950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4838  -19.3212    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4694  -20.1413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7479  -20.5414    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0406  -20.1214    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0568  -19.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7706  -19.3916    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7358  -21.3664    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 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
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDC00159>
5.79588001734407

$$$$

  CDK    9/16/09,9:55

 16 16  0  0  0  0  0  0  0  0999 V2000
   21.7488    3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5321    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2220    1.9853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.8652    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5726    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8125    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1012    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8062    1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3833    2.8625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168    3.1598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6895    1.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5750    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5748    1.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2896    2.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2891    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2888    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.14874165128093

><pIC50 value against TTDC00159>
5.76955107862173

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDC00159>
7

$$$$

          11280715252D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.6000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0542    0.1833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.9417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 16  2  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 20  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
  7  8  2  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDC00159>
5.82390874094432

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.5792   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1375    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 18  1  0     0  0
  6 13  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 28  1  0     0  0
 19 29  1  0     0  0
  6 12  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDC00159>
5

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.7500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   10.8667    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792    1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6500   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1875    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 24  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24 27  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
  8  3  2  0     0  0
 19 20  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
   19.9816  -21.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7650  -22.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4550  -23.1482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0982  -22.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8057  -21.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0452  -23.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3338  -22.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388  -23.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6158  -22.2708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7495  -21.9734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9219  -23.4012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8082  -23.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8987  -23.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7006  -24.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1109  -23.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5623  -22.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0361  -24.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5471  -25.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8818  -26.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7033  -26.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1889  -25.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8514  -24.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDC00159>
7.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.26760624017703

><pIC50 value against TTDC00159>
7.26760624017703

$$$$

  CDK    9/16/09,9:57

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3927   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -4.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -5.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -6.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -5.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -8.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -8.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -9.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983  -10.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807  -10.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320  -10.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -9.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -7.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531  -10.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -5.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -5.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -5.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -6.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -6.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -7.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -7.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -6.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627  -11.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  5  1  1  0  0  0  0 
 13 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  4  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 15 12  1  0  0  0  0 
 23 31  1  6  0  0  0 
  2  3  1  0  0  0  0 
 29 32  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 35  2  0  0  0  0 
 34 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 22 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.56863623584101

><pIC50 value against TTDC00159>
5.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.7542   -4.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5250   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5750   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9875   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8167   -7.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2292   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 19  1  0     0  0
  5  4  1  0     0  0
 19 24  2  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.73048705578208

><pIC50 value against TTDC00159>
6.73048705578208

$$$$

  SciTegic01161211253D

 40 42  0  0  0  0            999 V2000
   -3.5292  -10.2208    0.0000 C   0  0
   -2.8167   -9.8083    0.0000 C   0  0
   -2.1042  -10.2167    0.0000 C   0  0
   -1.3917   -9.8042    0.0000 C   0  0
   -0.6792  -10.2125    0.0000 C   0  0
    0.0333   -9.8000    0.0000 C   0  0
    0.7458  -10.2083    0.0000 C   0  0
    1.4590   -9.7936    0.0000 C   0  0
    2.1748  -10.2038    0.0000 S   0  0
    1.4563   -8.9686    0.0000 O   0  0
    2.8879   -9.7890    0.0000 C   0  0
    3.6037  -10.1992    0.0000 C   0  0
    4.3169   -9.7844    0.0000 C   0  0
    5.0326  -10.1946    0.0000 C   0  0
    5.7458   -9.7799    0.0000 C   0  0  2  0  0  0
    6.4616  -10.1901    0.0000 C   0  0
    5.7432   -8.9549    0.0000 O   0  0
    7.1747   -9.7753    0.0000 C   0  0
    7.8905  -10.1855    0.0000 N   0  0
    7.1721   -8.9503    0.0000 O   0  0
    8.6037   -9.7707    0.0000 C   0  0
    8.6010   -8.9457    0.0000 C   0  0
    9.2633   -8.4558    0.0000 S   0  0
    9.0059   -7.6720    0.0000 C   0  0
    8.1808   -7.6746    0.0000 C   0  0
    7.9285   -8.4600    0.0000 N   0  0
    7.6970   -7.0122    0.0000 C   0  0
    7.9493   -6.2267    0.0000 S   0  0
    7.2803   -5.7440    0.0000 C   0  0
    6.8720   -7.0149    0.0000 N   0  0
    6.5500   -6.1500    0.0000 C   0  0
    5.0274   -8.5446    0.0000 C   0  0
    5.0247   -7.7197    0.0000 C   0  0  2  0  0  0
    4.3142   -8.9594    0.0000 O   0  0
    4.3089   -7.3094    0.0000 C   0  0
    4.3063   -6.4844    0.0000 C   0  0
    3.5958   -7.7242    0.0000 C   0  0
    5.7379   -7.3049    0.0000 N   0  0
    5.7352   -6.4799    0.0000 C   0  0
    5.0195   -6.0697    0.0000 O   0  0
  2  3  1  0
 19 21  1  0
  9 11  1  0
 21 22  1  0
 22 23  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 27 28  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
 28 29  1  0
 29 31  2  0
 31 30  1  0
 30 27  2  0
 25 27  1  0
  7  8  1  0
 15 16  1  0
 17 32  1  0
 32 33  1  0
 15 17  1  1
 32 34  2  0
  8  9  1  0
 33 35  1  6
 16 18  1  0
 35 36  1  0
  4  5  1  0
 35 37  1  0
 18 19  1  0
 33 38  1  0
  8 10  2  0
 38 39  1  0
 18 20  2  0
 39 40  2  0
 39 31  1  0
M  END

><pIC50 value against TTDS00095>
8.32790214206428

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.4958   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    1.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -0.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 19  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
  6  8  1  0     0  0
 20 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.18045606445813

><pIC50 value against TTDC00159>
6.18045606445813

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.3917   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5375   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2500   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 15  2  0     0  0
 18 15  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
  4  3  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38721614328026

><pIC50 value against TTDC00159>
6.89962945488244

$$$$

          11280715322D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    8.4250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.0125    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2167   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21 33  1  0     0  0
 22  9  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 37  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 40  1  0     0  0
 38 32  1  0     0  0
 39 27  1  0     0  0
 40 38  1  0     0  0
 41 42  1  0     0  0
 42 30  2  0     0  0
 43 39  1  0     0  0
 44 34  1  0     0  0
 43 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 41 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

  CDK    9/16/09,10:4

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.5431  -14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294  -15.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130  -15.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159  -14.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312  -13.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337  -13.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029  -13.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869  -14.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740  -13.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838  -15.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -14.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472  -13.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498  -13.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709  -12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803  -13.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625  -12.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791  -13.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915  -12.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080  -13.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873  -11.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204  -12.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369  -13.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389  -13.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546  -14.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680  -13.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611  -13.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448  -12.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.65757731917779

><pIC50 value against TTDC00159>
6.29242982390206

$$$$

          08180812482D 1   1.00000     0.00000     0

 17 16  0     0  0            999 V2000
    4.2183  -16.6571    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9255  -16.2323    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6470  -16.6324    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -16.2076    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0757  -16.6077    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7869  -17.0238    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4841  -15.8909    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6682  -17.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4967  -16.2569    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7861  -16.6808    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4838  -15.4321    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1910  -15.0113    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1801  -14.1899    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7513  -14.2072    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7606  -15.0348    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8890  -13.7679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0322  -13.8028    0.0000 C   0  0  0  0  0  0           0  0  0
  1  9  1  0     0  0
  1  2  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
  5  8  2  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.01772876696043

><pIC50 value against TTDC00159>
5.01772876696043

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.5639   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.8539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -0.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3  4  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  4 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  5  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.60205999132796

><pIC50 value against TTDC00159>
8.33724216831843

$$$$

  SciTegic01161211213D

 21 21  0  0  0  0            999 V2000
    2.5783   -6.8661    0.0000 C   0  0
   -3.1402   -6.8862    0.0000 C   0  0
   -2.4238   -6.4728    0.0000 C   0  0
   -2.4266   -5.6423    0.0000 C   0  0
   -3.1420   -5.2331    0.0000 C   0  0
   -1.7078   -6.8826    0.0000 C   0  0
   -0.9948   -6.4674    0.0000 N   0  0
   -1.7046   -7.7076    0.0000 O   0  0
   -0.2788   -6.8772    0.0000 C   0  0
    0.4341   -6.4620    0.0000 C   0  0
    1.1501   -6.8718    0.0000 C   0  0
    1.8630   -6.4567    0.0000 C   0  0
   -3.8550   -6.4733    0.0000 C   0  0
   -3.8510   -5.6478    0.0000 C   0  0
    2.5814   -7.6911    0.0000 C   0  0
    3.2974   -8.1010    0.0000 N   0  0
    1.8684   -8.1063    0.0000 O   0  0
    3.3004   -8.9260    0.0000 O   0  0
   -4.5656   -5.2356    0.0000 N   0  0
   -4.5660   -4.4106    0.0000 C   0  0
   -5.2800   -5.6484    0.0000 C   0  0
 10 11  1  0
  2  3  2  0
 11 12  1  0
 12  1  1  0
  6  3  1  0
 13  2  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
  1 15  1  0
  6  8  2  0
 15 16  1  0
 15 17  2  0
  7  9  1  0
 16 18  1  0
  4  5  2  0
 14 19  1  0
  9 10  1  0
 19 20  1  0
  5 14  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00095>
6.81815641205523

><pIC50 value against TTDC00159>
6.81815641205523

$$$$

          11280715142D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.7000    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0208   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9958   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 25  1  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15 18  1  0     0  0
 16 12  2  0     0  0
 17 19  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  4  1  0     0  0
 22 10  1  0     0  0
 23  6  1  0     0  0
 24  5  2  0     0  0
 25 30  1  0     0  0
 26 11  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 33  2  0     0  0
 26 34  1  0     0  0
 15  7  2  0     0  0
 10  4  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

  CDK    6/4/10,11:42

 40 42  0  0  0  0  0  0  0  0999 V2000
   -4.7383   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -2.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -2.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -3.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -4.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -4.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 14  1  0  0  0  0 
  2 19  2  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 40  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 38 39  1  0  0  0  0 
 17 18  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.04095860767891

><pIC50 value against TTDC00159>
8.26760624017703

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   11.2331   -8.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9495   -7.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9466   -6.8380    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2313   -6.4289    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5182   -7.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5195   -6.8401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7315   -6.5827    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2432   -7.2526    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7295   -7.9239    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4778   -5.7977    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4182   -7.2514    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0047   -7.9653    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6596   -6.4228    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3756   -6.8326    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0885   -6.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8045   -6.8272    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0854   -5.5924    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5174   -6.4120    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1814   -7.9650    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7680   -8.6780    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1795   -9.3941    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0087   -9.3926    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4185   -8.6790    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7671  -10.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9410  -10.1054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5284  -10.8190    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9409  -11.5345    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7702  -11.5319    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1790  -10.8178    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
  3 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.48148606012211

><pIC50 value against TTDC00159>
5.67778070526608

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.7080    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.7105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.5878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    2.8852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.4574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    0.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    1.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885    2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.5927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.00436480540245

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.4542   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9375   -2.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5250   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -7.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  3  9  1  6     0  0
 10 26  1  0     0  0
  4 11  1  1     0  0
 12  6  2  0     0  0
 13 17  1  0     0  0
 14 10  2  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 20  2  0     0  0
 18  9  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
  7 24  1  6     0  0
 25 11  1  0     0  0
 26 29  1  0     0  0
 27 35  1  0     0  0
 28 15  1  0     0  0
 29 33  1  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
  7  4  1  0     0  0
 17 19  1  0     0  0
 27 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDC00159>
7.42021640338319

$$$$

          11280715302D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.0833   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
  4 10  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDC00159>
5.09691001300806

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    6.2698   -4.4065    0.0000 C   0  0
    6.0067   -5.1907    0.0000 C   0  0
    6.6686   -5.6834    0.0000 N   0  0
    7.3426   -5.2040    0.0000 C   0  0
    7.0926   -4.4182    0.0000 C   0  0
    5.8656   -3.6871    0.0000 C   0  0
    5.0407   -3.6764    0.0000 C   0  0
    4.6375   -2.9566    0.0000 C   0  0
    5.0583   -2.2477    0.0000 O   0  0
    3.8116   -2.9460    0.0000 C   0  0
    8.0765   -5.5795    0.0000 C   0  0
    8.7691   -5.1314    0.0000 C   0  0
    9.5036   -5.5071    0.0000 C   0  0
    9.5487   -6.3316    0.0000 O   0  0
   10.1996   -5.0595    0.0000 N   0  0
   10.9330   -5.4373    0.0000 O   0  0
    6.6599   -6.5083    0.0000 C   0  0
    3.4109   -2.2262    0.0000 C   0  0
    2.5857   -2.2153    0.0000 C   0  0
    2.1627   -2.9257    0.0000 C   0  0
    2.5709   -3.6488    0.0000 C   0  0
    3.3947   -3.6562    0.0000 C   0  0
    2.1828   -1.4953    0.0000 O   0  0
    2.6048   -0.7864    0.0000 C   0  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 19 23  1  0
  1  2  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.22184874961636

><pIC50 value against TTDC00159>
6.4089353929735

$$$$

          11280715252D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.3292   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0625   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  4  2  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 21  1  0     0  0
 11  7  1  0     0  0
 12 18  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 12  1  0     0  0
 20  6  1  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
  3  6  1  0     0  0
 17 12  2  0     0  0
 29 30  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDC00159>
6.60205999132796

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.7250   -1.2667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -1.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9458   -0.4667    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1583   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3208    0.9083    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  4  9  1  6     0  0
 10  3  2  0     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
  6  5  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.00436480540245

><pIC50 value against TTDC00159>
7.00436480540245

$$$$

          11280715322D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.1708   -1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9333   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5125   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 14  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 21  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 14 15  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.69897000433602

><pIC50 value against TTDC00159>
6

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    7.5198   -4.5357    0.0000 C   0  0
    7.2567   -5.3199    0.0000 C   0  0
    7.9186   -5.8125    0.0000 N   0  0
    8.5926   -5.3331    0.0000 C   0  0
    8.3426   -4.5474    0.0000 C   0  0
    7.1156   -3.8163    0.0000 C   0  0
    6.2907   -3.8056    0.0000 C   0  0
    5.8875   -3.0858    0.0000 C   0  0
    6.3083   -2.3768    0.0000 O   0  0
    5.0616   -3.0752    0.0000 C   0  0
    9.3265   -5.7087    0.0000 C   0  0
   10.0191   -5.2605    0.0000 C   0  0
   10.7536   -5.6363    0.0000 C   0  0
   10.7987   -6.4608    0.0000 O   0  0
   11.4496   -5.1887    0.0000 N   0  0
   12.1830   -5.5664    0.0000 O   0  0
    7.9099   -6.6375    0.0000 C   0  0
    4.6609   -2.3554    0.0000 C   0  0
    3.8357   -2.3444    0.0000 C   0  0
    3.4127   -3.0549    0.0000 C   0  0
    3.8209   -3.7779    0.0000 C   0  0
    4.6447   -3.7854    0.0000 C   0  0
    5.0836   -1.6469    0.0000 Br  0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDC00159>
6.67778070526608

$$$$

          11280715202D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   -2.0833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.20760831050175

><pIC50 value against TTDC00159>
5.20760831050175

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -2.0208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 18  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.28066871301627

><pIC50 value against TTDC00159>
6.28066871301627

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   20.0583   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7728   -7.6000    0.0000 S   0  0  0  0  0  0           0  0  0
   19.3439   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6294   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2004   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4860   -7.6000    0.0000 C   0  0  1  0  0  0           0  0  0
   15.7715   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0570   -7.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7715   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4860   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2004   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9149   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9149   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2004   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9149   -5.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   18.6240   -5.5397    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3363   -5.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3405   -4.3054    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6262   -3.8907    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9077   -4.3013    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3426   -8.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   13.5880   -7.6816    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0359   -8.2947    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4485   -9.0092    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2554   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
  3  4  1  0     0  0
  7  8  1  0     0  0
  4 12  1  0     0  0
  7  9  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  6 10  1  1     0  0
  8 21  1  0     0  0
 21 22  1  0     0  0
 12  5  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.98716277529483

><pIC50 value against TTDC00159>
6.23657200643706

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.9940  -20.1304    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7085  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4230  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1375  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8520  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5665  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2809  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9954  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7100  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9954  -18.8929    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2796  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2828  -18.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5692  -18.4794    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8537  -18.8919    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8564  -19.7212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5706  -20.1300    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1401  -18.4804    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1405  -17.6543    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4262  -17.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7113  -17.6564    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7151  -18.4857    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4298  -18.8934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8007  -20.9501    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6077  -21.1216    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0202  -20.4071    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4681  -19.7941    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  1 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 23  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
  1  2  1  0     0  0
 12 13  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDC00159>
5.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   -1.3000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4125   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7 13  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.62160209905186

><pIC50 value against TTDC00159>
6.87942606879415

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    7.4865   -3.2732    0.0000 C   0  0
    7.2234   -4.0574    0.0000 C   0  0
    7.8853   -4.5500    0.0000 N   0  0
    8.5592   -4.0706    0.0000 C   0  0
    8.3093   -3.2849    0.0000 C   0  0
    7.0823   -2.5538    0.0000 C   0  0
    6.2574   -2.5431    0.0000 C   0  0
    5.8542   -1.8233    0.0000 C   0  0
    6.2749   -1.1143    0.0000 O   0  0
    5.0283   -1.8127    0.0000 C   0  0
    9.2932   -4.4462    0.0000 C   0  0
    9.9858   -3.9980    0.0000 C   0  0
   10.7203   -4.3738    0.0000 C   0  0
   10.7654   -5.1983    0.0000 O   0  0
   11.4162   -3.9262    0.0000 N   0  0
   12.1497   -4.3039    0.0000 O   0  0
    7.8766   -5.3750    0.0000 C   0  0
    4.6275   -1.0929    0.0000 C   0  0
    3.8024   -1.0819    0.0000 C   0  0
    3.3794   -1.7924    0.0000 C   0  0
    3.7875   -2.5154    0.0000 C   0  0
    4.6114   -2.5229    0.0000 C   0  0
    5.0503   -0.3844    0.0000 F   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
5.46852108295775

><pIC50 value against TTDC00159>
7

$$$$

  SciTegic01161211242D

 28 30  0  0  0  0            999 V2000
    0.8022   -3.6087    0.0000 S   0  0
    1.4463   -3.0942    0.0000 C   0  0
    1.1585   -2.3210    0.0000 C   0  0
    0.3317   -2.3581    0.0000 C   0  0
    0.1157   -3.1534    0.0000 C   0  0
    2.1594   -3.5091    0.0000 C   0  0
    2.1566   -4.3341    0.0000 O   0  0
    2.8752   -3.0989    0.0000 C   0  0
    3.5883   -3.5138    0.0000 F   0  0
    2.8779   -2.2739    0.0000 F   0  0
    3.5495   -2.6190    0.0000 F   0  0
   -0.6574   -3.4410    0.0000 C   0  0
   -1.3464   -2.9872    0.0000 O   0  0
   -1.9909   -3.5022    0.0000 N   0  0
   -1.7003   -4.2744    0.0000 C   0  0
   -0.8762   -4.2364    0.0000 N   0  0
   -2.1541   -4.9633    0.0000 C   0  0
   -2.9777   -4.9148    0.0000 S   0  0
   -3.4314   -5.6038    0.0000 C   0  0
   -3.6958   -4.5000    0.0000 O   0  0
   -2.7667   -4.1125    0.0000 O   0  0
   -4.2550   -5.5553    0.0000 C   0  0
   -4.6268   -4.8189    0.0000 C   0  0
   -5.4495   -4.7701    0.0000 C   0  0
   -5.9042   -5.4596    0.0000 C   0  0
   -5.5301   -6.1997    0.0000 C   0  0
   -4.7085   -6.2449    0.0000 C   0  0
   -6.7278   -5.4122    0.0000 F   0  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
  5  1  1  0
 19 22  1  0
  8 11  1  0
 22 23  2  0
 12 13  1  0
 23 24  1  0
  1  2  1  0
 24 25  2  0
  2  6  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6  7  2  0
 25 28  1  0
M  END

><pIC50 value against TTDS00095>
5.18375870000822

><pIC50 value against TTDC00159>
7.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   -2.9458   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333   -1.5542    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6583   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2375   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  2  6  1  6     0  0
  7 18  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
  8  9  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.18045606445813

><pIC50 value against TTDC00159>
6.18045606445813

$$$$

          03140815512D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
   19.4417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1561   -0.4292    0.0000 S   0  0  0  0  0  0           0  0  0
   18.7272   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0127   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5838   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8693   -0.4292    0.0000 C   0  0  1  0  0  0           0  0  0
   15.1548   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4404   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1548   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8693    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5838    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2983   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2983    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5838    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2983    2.0458    0.0000 C   0  0  3  0  0  0           0  0  0
   18.0083    2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7148    1.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8813    2.7577    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7259   -0.8417    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9732   -0.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4211   -1.1196    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8337   -1.8342    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6406   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
  4 12  1  0     0  0
 15 18  1  0     0  0
  7  9  2  0     0  0
  8 19  1  0     0  0
 19 20  1  0     0  0
  6 10  1  1     0  0
 12  5  1  0     0  0
 10 11  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.33724216831843

><pIC50 value against TTDC00159>
6.50863830616573

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 20  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16 17  1  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 29  2  0     0  0
 27 16  2  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
 23 21  2  0     0  0
 22 15  1  0     0  0
 12 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDC00159>
5.55284196865778

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    5.1000   -0.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15  1  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
  5 12  1  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDC00159>
6.2839966563652

$$$$

  SciTegic02021212262D

 26 27  0  0  0  0            999 V2000
    3.6283    1.2552    0.0000 C   0  0
    2.9138    0.8427    0.0000 C   0  0
    2.1993    1.2552    0.0000 C   0  0
    3.6283    2.0802    0.0000 O   0  0
    4.3428    0.8427    0.0000 N   0  0
    4.9261    1.4261    0.0000 O   0  0
   -1.2136    0.4302    0.0000 C   0  0
   -0.7287    1.0977    0.0000 N   0  0
    0.0559    0.8427    0.0000 C   0  0
    0.0559    0.0177    0.0000 C   0  0
   -0.7287   -0.2372    0.0000 N   0  0
    0.7704    1.2552    0.0000 C   0  0
    1.4849    0.8427    0.0000 C   0  0
    1.4849    0.0177    0.0000 C   0  0
    0.7704   -0.3948    0.0000 C   0  0
   -2.0386    0.4302    0.0000 C   0  0
   -2.4511    1.1447    0.0000 C   0  0
   -3.2761    1.1447    0.0000 C   0  0
   -3.6886    1.8592    0.0000 C   0  0
   -4.5136    1.8592    0.0000 C   0  0
   -4.9261    2.5736    0.0000 C   0  0
   -0.9836   -1.0218    0.0000 C   0  0
   -1.7906   -1.1934    0.0000 C   0  0
   -2.0041   -1.9903    0.0000 N   0  0
   -2.8010   -2.2038    0.0000 C   0  0
   -1.4208   -2.5736    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDC00159>
8.27572413039921

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.1125   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3083   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -5.0042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0250   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  3  4  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.71444269099223

><pIC50 value against TTDC00159>
7.19382002601611

$$$$

          11280715092D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.9667   -0.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6792   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2500   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  6  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13 16  1  0     0  0
 14 22  2  0     0  0
 15 14  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 11  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26 25  1  0     0  0
 13 17  2  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.93181413825384

><pIC50 value against TTDC00159>
5.93181413825384

$$$$

  CDK    9/16/09,9:55

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.6404   -8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137   -9.5814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -9.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -8.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -9.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978  -10.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -8.7042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -8.4068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -9.8344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571  -10.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589  -10.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691   -9.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206   -9.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943  -11.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -11.9318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8369  -12.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907  -12.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046  -11.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  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 17  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDC00159>
7.02227639471115

$$$$

          11280715342D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.2000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2000    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14 18  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 19 21  1  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.02612893788578

><pIC50 value against TTDC00159>
6.02612893788578

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0  1  0  0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  6
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.1073489661227

><pIC50 value against TTDC00159>
6.54668165995296

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.2375    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2375    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6 13  2  0     0  0
  7  9  2  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  6  3  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.50307035192679

><pIC50 value against TTDC00159>
7.50307035192679

$$$$

          11280715292D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.5708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1583   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10 20  1  0     0  0
 11 15  2  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 15 22  1  0     0  0
 16 21  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19 10  2  0     0  0
 20 31  1  0     0  0
 21 23  2  0     0  0
 22 24  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25 20  1  0     0  0
 26  3  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 14  2  0     0  0
 30 13  2  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 32  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 13 16  1  0     0  0
 27 36  2  0     0  0
 14 15  1  0     0  0
 28 35  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDC00159>
6.1249387366083

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.2417   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  4  2  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDC00159>
5.42021640338319

$$$$

          11280715302D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.7375   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 12 11  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

          11280715492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    1.5897   -5.6909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8826   -5.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1611   -5.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5444   -5.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2660   -5.6448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9753   -5.2209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3113   -5.2907    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5737   -6.5171    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6969   -5.6210    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7091   -6.4450    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0037   -6.8712    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0181   -7.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7396   -8.0914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2831   -6.9416    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4506   -7.6720    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4307   -6.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1356   -6.4164    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8558   -6.8131    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8730   -7.6431    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1714   -8.0683    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 10 16  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 14  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  2  3  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  5  6  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDC00159>
5.0268721464003

$$$$

          03140815512D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    9.7208   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4353   -0.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0064   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2919   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8629   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1485   -0.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4340   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7195   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4340   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1485    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8629    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5774   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5774    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8629    2.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8583    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6879    2.0106    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0380    2.0060    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0051   -0.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2523   -0.1315    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7003   -0.7446    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1128   -1.4591    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9198   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  4 12  1  0     0  0
  8 18  1  0     0  0
 18 19  1  0     0  0
  7  9  2  0     0  0
  6 10  1  1     0  0
 12  5  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.84466396253494

><pIC50 value against TTDC00159>
6.13667713987954

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8500   -3.5792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 40  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 42  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 41  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDC00159>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    2.5042   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    2.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.47108329972234

><pIC50 value against TTDC00159>
6.46852108295774

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
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   -1.4073  -13.5204    0.0000 C   0  0  1  0  0  0           0  0  0
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   -2.4088  -12.5394    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9079  -15.6545    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.1796  -12.5723    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8314  -12.1028    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4793  -12.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2279  -13.3406    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0155  -13.3066    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
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  6  7  1  0     0  0
 20 21  1  0     0  0
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  8  9  1  0     0  0
 22 23  1  0     0  0
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 23 24  2  0     0  0
 37 10  1  0     0  0
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 26 27  1  0     0  0
 12  4  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  3  1  1  0     0  0
 11 29  1  1     0  0
  4 13  2  0     0  0
 38 30  1  1     0  0
  1 32  1  0     0  0
  9 14  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
  7 15  1  1     0  0
 33 34  2  0     0  0
  2 31  1  0     0  0
 34 35  1  0     0  0
  6 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 37 38  1  0     0  0
  2  3  1  1     0  0
 15 17  1  0     0  0
  4  2  1  0     0  0
 17 18  1  0     0  0
  2  5  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 18 19  1  0     0  0
 10 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.44369749923271

><pIC50 value against TTDC00159>
7.60205999132796

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2500  -12.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7625  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -12.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -12.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625  -13.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167  -10.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167  -13.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958  -10.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083  -11.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5500  -12.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208  -11.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667  -13.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -13.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 17 15  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.82973828460504

><pIC50 value against TTDC00159>
6.82973828460504

$$$$

          02180811102D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
   14.1983  -11.5612    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9106  -11.1450    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6273  -11.5537    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3396  -11.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0562  -11.5463    0.0000 C   0  0  0  0  0  0           0  0  0
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   18.4851  -11.5388    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1974  -11.1226    0.0000 C   0  0  0  0  0  0           0  0  0
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   19.1931  -10.2976    0.0000 O   0  0  0  0  0  0           0  0  0
   20.6263  -11.1152    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9526   -9.9940    0.0000 C   0  0  3  0  0  0           0  0  0
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   -1.5223   -9.9902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5270   -9.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2429   -8.7530    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8062  -10.3999    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9082  -11.1972    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6248  -11.6059    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3371  -11.1897    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.0952   -8.7585    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6650  -11.2360    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2002  -12.4384    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1949  -11.1748    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.6239  -11.1673    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3405  -11.5761    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0528  -11.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7694  -11.5687    0.0000 C   0  0  0  0  0  0           0  0  0
 15 11  2  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 13 16  1  0     0  0
 30 33  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 17 18  1  0     0  0
 36 37  1  0     0  0
  4  5  1  0     0  0
 37 38  2  0     0  0
 18 19  2  0     0  0
 38 39  1  0     0  0
  8 10  2  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
 19 20  1  0     0  0
 38 41  1  0     0  0
  2  3  1  0     0  0
 41 42  2  0     0  0
 20 21  2  0     0  0
 41 43  1  0     0  0
 21 16  1  0     0  0
 43 44  1  0     0  0
  9 11  1  0     0  0
 44 45  1  0     0  0
  1 22  1  0     0  0
 45 46  1  0     0  0
 11 12  1  0     0  0
 46 47  1  0     0  0
  5  6  1  0     0  0
 47 48  1  0     0  0
 23 24  2  0     0  0
 47 49  2  0     0  0
  1  2  1  0     0  0
 48 50  1  0     0  0
 24 25  1  0     0  0
 50 51  1  0     0  0
 25 28  1  0     0  0
 23 52  1  0     0  0
  6  7  1  0     0  0
 25 53  2  0     0  0
 27 26  2  0     0  0
 44 54  1  1     0  0
 26 23  1  0     0  0
  3  4  1  0     0  0
 54 55  1  0     0  0
 54 56  2  0     0  0
 12 13  1  0     0  0
 51 57  1  0     0  0
 27 28  1  0     0  0
 57 58  1  0     0  0
 13 14  2  0     0  0
 58 59  1  0     0  0
 28 29  1  4     0  0
 59 60  1  0     0  0
 14 15  1  0     0  0
 60 61  1  0     0  0
 29 30  2  0     0  0
 61 62  1  0     0  0
 62 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

  SciTegic01161211233D

 22 22  0  0  0  0            999 V2000
    5.9994  -22.2897    0.0000 C   0  0
    6.0017  -21.4658    0.0000 C   0  0
    5.2881  -21.0532    0.0000 C   0  0
    4.5726  -21.4657    0.0000 C   0  0
    4.5751  -22.2949    0.0000 C   0  0
    5.2892  -22.7037    0.0000 C   0  0
   12.4325  -22.6828    0.0000 C   0  0
    6.7139  -22.7028    0.0000 C   0  0
    7.4304  -22.2895    0.0000 C   0  0
    8.1464  -22.6993    0.0000 C   0  0
    8.8593  -22.2841    0.0000 N   0  0
    8.1495  -23.5243    0.0000 O   0  0
    9.5753  -22.6939    0.0000 C   0  0
   10.2883  -22.2787    0.0000 C   0  0
   11.0043  -22.6885    0.0000 C   0  0
   11.7172  -22.2733    0.0000 C   0  0
   12.4356  -23.5078    0.0000 C   0  0
   13.1515  -23.9177    0.0000 N   0  0
   11.7226  -23.9229    0.0000 O   0  0
   13.1546  -24.7427    0.0000 O   0  0
    5.2925  -23.5287    0.0000 F   0  0
    3.8576  -21.0540    0.0000 Cl  0  0
 10 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  1  8  1  0
 15 16  1  0
 16  7  1  0
 10  9  1  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 17 19  2  0
  2  3  1  0
 18 20  1  0
 10 11  1  0
  6 21  1  0
  5  6  2  0
  4 22  1  0
M  END

><pIC50 value against TTDS00095>
8.49485002168009

><pIC50 value against TTDC00159>
8.36653154442041

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.1417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 22  2  0     0  0
  6 12  2  0     0  0
 14  7  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDC00159>
5.69897000433602

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.4458   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7708   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -5.4917    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  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 15  2  0     0  0
 13  2  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 11  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
  5  3  1  0     0  0
 22 23  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDC00159>
7.29242982390206

$$$$

          01220811372D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.4041  -14.8998    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6930  -15.3171    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9718  -14.9133    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2608  -15.3306    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667  -16.1558    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9880  -16.5639    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6990  -16.1424    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1211  -15.3079    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8322  -14.8906    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5492  -15.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542  -14.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2602  -14.8771    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9828  -15.2804    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917  -14.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6823  -14.0354    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9639  -13.6298    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9888  -16.1056    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4089  -15.2675    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1210  -14.8496    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8375  -15.2532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8476  -16.0782    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5490  -14.8356    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2670  -15.2418    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  2  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 10 12  1  0     0  0
  1  2  1  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  22
M  SBL   1  2  23  24
M  SMT   1 N
M  SAL   2  1  23
M  SBL   2  1  24
M  SMT   2 O
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDC00159>
6.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.9500   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1833   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10 12  2  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
 10 11  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDC00159>
6.60205999132796

$$$$

          11280715292D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.5708   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 17  2  0     0  0
  4 10  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDC00159>
5.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11 19  1  0     0  0
 12  7  2  0     0  0
 13 11  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
  2  5  2  0     0  0
 10  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDC00159>
8.50863830616573

$$$$

  SciTegic01091215432D

 26 27  0  0  0  0            999 V2000
    2.9366    1.1830    0.0000 C   0  0
    2.2270    0.7622    0.0000 C   0  0
    1.5078    1.1664    0.0000 C   0  0
    2.9270    2.0080    0.0000 O   0  0
    3.6558    0.7789    0.0000 N   0  0
    4.3703    1.1914    0.0000 O   0  0
   -1.8954    0.2921    0.0000 C   0  0
   -1.4182    0.9747    0.0000 N   0  0
   -0.6307    0.7289    0.0000 C   0  0
   -0.6211   -0.0960    0.0000 C   0  0
   -1.4027   -0.3601    0.0000 N   0  0
    0.0789    1.1497    0.0000 C   0  0
    0.7981    0.7456    0.0000 C   0  0
    0.8077   -0.0794    0.0000 C   0  0
    0.0981   -0.5002    0.0000 C   0  0
   -2.7203    0.2921    0.0000 C   0  0
   -3.1328    1.0065    0.0000 C   0  0
   -3.9578    1.0065    0.0000 C   0  0
   -4.3703    1.7210    0.0000 C   0  0
   -3.9578    2.4355    0.0000 C   0  0
   -4.3703    3.1500    0.0000 C   0  0
   -1.6485   -1.1476    0.0000 C   0  0
   -2.4534   -1.3285    0.0000 C   0  0
   -2.6576   -2.1278    0.0000 N   0  0
   -3.4520   -2.3506    0.0000 C   0  0
   -3.6562   -3.1500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 25 26  1  0
 24 25  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
8.11350927482752

><pIC50 value against TTDC00159>
8.61978875828839

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 19  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 23  1  0     0  0
 20  4  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  7  8  2  0     0  0
 13 17  2  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.23657200643706

><pIC50 value against TTDC00159>
6.23657200643706

$$$$

          05080814032D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
   16.1510   -9.7139    0.0000 C   0  0  3  0  0  0           0  0  0
   15.3280   -9.7139    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3323   -8.9087    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1263   -8.7202    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1232   -7.8984    0.0000 C   0  0  1  0  0  0           0  0  0
   16.3124   -7.7160    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1230   -6.9187    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3202   -7.9046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3276   -8.7259    0.0000 C   0  0  1  0  0  0           0  0  0
   15.1391   -8.9019    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8149  -10.3601    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6343   -6.2710    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7664   -7.3818    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7746   -9.2307    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4868   -7.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1955   -7.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9159   -7.7641    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6246   -7.3414    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3450   -7.7439    0.0000 S   0  0  0  0  0  0           0  0  0
   22.0537   -7.3213    0.0000 S   0  0  0  0  0  0           0  0  0
   22.7741   -7.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7809   -8.5493    0.0000 N   0  0  0  0  0  0           0  0  0
   23.5005   -8.9517    0.0000 C   0  0  0  0  0  0           0  0  0
   24.2101   -8.5289    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1958   -7.6997    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4756   -7.3010    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6019   -9.1206    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7615   -6.2346    0.0000 H   0  0  0  0  0  0           0  0  0
   15.7324  -10.4229    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9742   -9.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1127   -7.7169    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3531   -6.9514    0.0000 C   0  0  2  0  0  0           0  0  0
   14.6995   -6.4861    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0549   -6.9641    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3104   -7.7246    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5194   -7.6849    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8980   -8.6902    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1732   -9.0845    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4692   -8.6539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4889   -7.8302    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7858   -7.3998    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0600   -7.7942    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -8.6234    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7455   -9.0501    0.0000 C   0  0  0  0  0  0           0  0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 16 17  1  0     0  0
  8 36  2  0     0  0
  7 32  1  0     0  0
 27 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 31  8  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 39 40  2  0     0  0
  8  9  1  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 41 42  2  0     0  0
  9 10  1  0     0  0
 42 43  1  0     0  0
 20 21  1  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.49485002168009

><pIC50 value against TTDC00159>
8.79588001734407

$$$$

  SciTegic02131210002D

 40 42  0  0  0  0            999 V2000
   -0.3932   -7.8027    0.0000 N   0  0
   -0.8203   -7.0968    0.0000 C   0  0
   -1.6451   -7.1138    0.0000 C   0  0
   -0.4226   -6.3740    0.0000 O   0  0
   -2.0692   -6.4090    0.0000 C   0  0
   -2.8932   -6.4256    0.0000 C   0  0
   -3.2918   -7.1489    0.0000 C   0  0
   -2.8602   -7.8571    0.0000 C   0  0
   -2.0376   -7.8370    0.0000 C   0  0
   -3.3200   -5.7195    0.0000 C   0  0
   -4.1448   -5.7361    0.0000 N   0  0
   -4.8798   -5.0790    0.0000 N   0  3
   -5.4549   -4.4499    0.0000 N   0  5
   -3.2553   -8.5813    0.0000 N   0  0
   -4.1881   -8.6332    0.0000 N   0  3
   -5.0486   -8.6000    0.0000 N   0  5
    6.3250   -8.5417    0.0000 C   0  0
    7.0395   -8.1292    0.0000 C   0  0
    5.6105   -8.1292    0.0000 N   0  0
    4.8961   -8.5417    0.0000 C   0  0
    4.1812   -8.1294    0.0000 C   0  0
    4.8961   -9.3667    0.0000 O   0  0
    4.1654   -7.3026    0.0000 N   0  0
    3.3760   -7.0628    0.0000 O   0  0
    2.9039   -7.7394    0.0000 C   0  0
    3.4016   -8.3973    0.0000 C   0  0
    7.7539   -8.5417    0.0000 C   0  0
    8.4684   -8.1292    0.0000 C   0  0
    9.1829   -8.5417    0.0000 C   0  0
    9.8974   -8.1292    0.0000 C   0  0
   10.6118   -8.5417    0.0000 C   0  0
   11.3263   -8.1292    0.0000 N   0  0
   10.6118   -9.3667    0.0000 O   0  0
   12.0408   -8.5417    0.0000 O   0  0
    2.0808   -7.7555    0.0000 C   0  0
    1.6553   -7.0474    0.0000 C   0  0
    0.8312   -7.0629    0.0000 C   0  0
    0.4317   -7.7857    0.0000 C   0  0
    0.8623   -8.4944    0.0000 C   0  0
    1.6850   -8.4755    0.0000 C   0  0
  6 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  2  0
 10 11  1  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 18 27  1  0
  6  7  2  0
 27 28  1  0
  8 14  1  0
 28 29  1  0
  2  4  2  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 31 33  2  0
 32 34  1  0
  8  9  2  0
 17 18  1  0
 35 36  2  0
  9  3  1  0
 36 37  1  0
 17 19  1  0
 37 38  2  0
  3  5  2  0
 38 39  1  0
 19 20  1  0
 39 40  2  0
 40 35  1  0
 25 35  1  0
 38  1  1  0
M  CHG  4  12   1  13  -1  15   1  16  -1
M  END

><pIC50 value against TTDS00095>
7.08512818245995

><pIC50 value against TTDC00159>
6.36451625318509

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.6458   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3958   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18 10  2  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
  5  7  2  0     0  0
 10  6  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.36653154442041

><pIC50 value against TTDC00159>
6.36653154442041

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.8250   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -3.7500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6083   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 17  1  0     0  0
 24 15  2  0     0  0
 25 24  1  0     0  0
  3  4  2  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDC00159>
7.60205999132796

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 29  2  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 23 21  2  0     0  0
 22 16  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.22184874961636

><pIC50 value against TTDC00159>
5.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 24  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 10  2  0     0  0
 26 16  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  4  6  2  0     0  0
 14 15  1  0     0  0
 22  7  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.8500   -0.6375    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1375   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5583    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6958    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6833    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1083    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 18  1  0     0  0
  9 13  1  0     0  0
 10  6  2  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 21  2  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  9 14  2  0     0  0
 18 22  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDC00159>
6

$$$$

  CDK    9/16/09,9:44

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.2955   -8.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -7.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -9.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -9.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -9.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -7.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116  -10.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984  -12.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463  -11.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033  -10.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -6.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -6.3303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13  7  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  5  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.01322826573375

><pIC50 value against TTDC00159>
5.11918640771921

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.8250    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125    1.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2417   -0.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5292    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.7458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 14  1  0     0  0
 12 15  2  0     0  0
 13 16  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
  3 11  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.5708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7208   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 21  2  0     0  0
  7 22  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12 20  1  0     0  0
 13 18  1  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20 27  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 13  2  0     0  0
 26 14  2  0     0  0
 27 31  1  0     0  0
 28 16  2  0     0  0
 29 15  2  0     0  0
 30 24  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 14 15  1  0     0  0
 35 33  2  0     0  0
 13 16  1  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.79588001734407

><pIC50 value against TTDC00159>
6.01322826573375

$$$$

  SciTegic01311317052D

 29 30  0  0  0  0            999 V2000
   25.8097  -16.2631    0.0000 C   0  0
   25.8198  -15.4382    0.0000 N   0  0
   26.5191  -16.6843    0.0000 O   0  0
   26.5392  -15.0345    0.0000 O   0  0
   17.9550  -16.7145    0.0000 C   0  0
   17.9537  -17.5421    0.0000 C   0  0
   18.6667  -17.9549    0.0000 C   0  0
   19.3860  -17.5416    0.0000 C   0  0
   19.3828  -16.7106    0.0000 C   0  0
   18.6647  -16.3017    0.0000 C   0  0
   20.0952  -16.2945    0.0000 N   0  0
   20.8117  -16.7034    0.0000 C   0  0
   21.5240  -16.2874    0.0000 C   0  0
   20.8158  -17.5284    0.0000 O   0  0
   22.2405  -16.6964    0.0000 C   0  0
   21.5200  -15.4625    0.0000 O   0  0
   22.9529  -16.2804    0.0000 C   0  0
   23.6694  -16.6893    0.0000 C   0  0
   24.3818  -16.2732    0.0000 C   0  0
   25.0982  -16.6822    0.0000 C   0  0
   22.2324  -15.0465    0.0000 C   0  0
   22.2282  -14.2215    0.0000 C   0  0
   22.9430  -13.8076    0.0000 C   0  0
   22.9392  -12.9834    0.0000 C   0  0
   22.2222  -12.5737    0.0000 C   0  0
   21.5074  -12.9942    0.0000 C   0  0
   21.5147  -13.8169    0.0000 C   0  0
   22.2170  -11.7487    0.0000 O   0  0
   21.5001  -11.3408    0.0000 C   0  0
 13 15  1  0
 13 16  1  0
  8  9  1  0
 15 17  1  0
  1  3  2  0
 17 18  1  0
  9 10  2  0
 18 19  1  0
 10  5  1  0
 19 20  1  0
 20  1  1  0
  5  6  2  0
 16 21  1  0
  9 11  1  0
 21 22  1  0
  1  2  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  1  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  2  4  1  0
 26 27  2  0
 27 22  1  0
 12 14  2  0
 25 28  1  0
  7  8  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.27245874297144

><pIC50 value against TTDC00159>
6.18842499412941

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.7792    0.1000    0.0000 N   0  0
    4.6417    0.1333    0.0000 C   0  0
    5.8042   -0.5375    0.0000 N   0  0
    1.0542   -2.7792    0.0000 C   0  0
    3.2042   -1.5000    0.0000 N   0  0
    2.4875    0.5208    0.0000 C   0  0
    1.7792   -2.2917    0.0000 N   0  0
    0.3417   -1.5292    0.0000 N   0  0
    4.9792   -0.6250    0.0000 C   0  0
    0.3292    0.0833    0.0000 C   0  0
    3.2042   -2.3542    0.0000 C   0  0
    1.0375    0.5083    0.0000 C   0  0  2  0  0  0
    3.1917    0.1208    0.0000 C   0  0  2  0  0  0
    5.9667    0.2708    0.0000 C   0  0
    5.2625    0.6958    0.0000 C   0  0
    0.3417   -2.3542    0.0000 C   0  0  2  0  0  0
    0.3292   -0.7250    0.0000 C   0  0
    3.9167    0.5375    0.0000 C   0  0
    2.5042   -2.7792    0.0000 C   0  0  2  0  0  0
    1.0542   -3.6042    0.0000 O   0  0
   -0.3958    0.5083    0.0000 O   0  0
    2.4667    1.3458    0.0000 O   0  0
    3.9292   -2.7792    0.0000 O   0  0
    6.0667   -4.0042    0.0000 C   0  0
    6.0667   -4.8167    0.0000 O   0  0
    6.3542   -1.1625    0.0000 O   0  0
    1.0375    1.3458    0.0000 C   0  0  2  0  0  0
    6.7917   -3.6042    0.0000 C   0  0
   -0.3750   -1.1125    0.0000 C   0  0
    6.7792   -2.7917    0.0000 F   0  0
    6.6917    0.6958    0.0000 C   0  0
    5.2625    1.5208    0.0000 C   0  0
   -0.3750   -2.7625    0.0000 C   0  0
    2.4875   -3.6042    0.0000 C   0  0
    5.3667   -3.6042    0.0000 C   0  0
    0.3125    1.7500    0.0000 C   0  0
    1.7417    1.7708    0.0000 C   0  0
    7.4875   -3.9917    0.0000 C   0  0
    6.3542   -1.9875    0.0000 C   0  0
    3.2042   -4.0042    0.0000 C   0  0
    4.6417   -4.0042    0.0000 C   0  0
   -1.0833   -1.5292    0.0000 C   0  0
    3.9292   -3.6042    0.0000 C   0  0
    6.6917    1.5208    0.0000 C   0  0
    5.9667    1.9375    0.0000 C   0  0
    0.3125    2.5833    0.0000 C   0  0
   -1.0833   -2.3542    0.0000 C   0  0
    1.7211    0.9702    0.0000 H   0  0
    3.2510    0.9437    0.0000 H   0  0
    0.3335   -3.1792    0.0000 H   0  0
    3.1886   -3.2399    0.0000 H   0  0
    1.0233    2.1707    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 35  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 27  1  0
 27 37  1  6
 38 28  1  0
 39 26  1  0
 40 34  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDC00159>
9

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.0792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 21  1  0     0  0
  5 11  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.0087739243075

><pIC50 value against TTDC00159>
7.0087739243075

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4250   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5708    0.4583    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  6  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  1  1  0     0  0
 14 18  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
  6 11  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.20760831050175

><pIC50 value against TTDC00159>
6.20760831050175

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    3.6375  -21.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1500  -20.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -22.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625  -21.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125  -19.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500  -22.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -19.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -22.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000  -20.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000  -19.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750  -22.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375  -19.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083  -19.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208  -20.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9375  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333  -20.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417  -19.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -22.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -22.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -23.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -19.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -22.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -23.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792  -19.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  1     0  0
  7 13  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  2  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
  5  4  1  0     0  0
 23 21  2  0     0  0
 33 32  1  0     0  0
 34 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42136079003193

><pIC50 value against TTDC00159>
5.42136079003193

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    2.0517   -0.7366    0.0000 N   0  0
    4.9106   -0.7158    0.0000 C   0  0
    6.0717   -1.3900    0.0000 N   0  0
    1.3276   -3.6122    0.0000 C   0  0
    3.4749   -2.3471    0.0000 N   0  0
    2.7591   -0.3288    0.0000 C   0  0
    2.0517   -3.1378    0.0000 N   0  0
    0.6159   -2.3638    0.0000 N   0  0
    5.2477   -1.4732    0.0000 C   0  0
    0.6035   -0.7533    0.0000 C   0  0
    3.4749   -3.1877    0.0000 C   0  0
    1.3109   -0.3288    0.0000 C   0  0  2  0  0  0
    3.4624   -0.7283    0.0000 C   0  0  2  0  0  0
    6.2340   -0.5660    0.0000 C   0  0
    5.5306   -0.1540    0.0000 C   0  0
    0.6159   -3.1877    0.0000 C   0  0  2  0  0  0
    0.6035   -1.5606    0.0000 C   0  0
    4.1865   -0.3121    0.0000 C   0  0
    2.7758   -3.6122    0.0000 C   0  0  2  0  0  0
    1.3276   -4.4362    0.0000 O   0  0
    7.0288   -4.4320    0.0000 C   0  0
   -0.1207   -0.3413    0.0000 O   0  0
    2.7383    0.5077    0.0000 O   0  0
    4.1990   -3.6122    0.0000 O   0  0
    7.0080   -3.6122    0.0000 O   0  0
    6.6210   -2.0017    0.0000 O   0  0
    1.3109    0.4952    0.0000 C   0  0  2  0  0  0
    6.3214   -4.8357    0.0000 S   0  0
   -0.0999   -1.9476    0.0000 C   0  0
    6.9581   -0.1540    0.0000 C   0  0
    5.5306    0.6742    0.0000 C   0  0
   -0.0999   -3.6080    0.0000 C   0  0
    2.7591   -4.4362    0.0000 C   0  0
    7.7196   -4.8357    0.0000 C   0  0
    5.5806   -4.3987    0.0000 C   0  0
    0.5868    0.8989    0.0000 C   0  0
    2.0142    0.9197    0.0000 C   0  0
    6.6210   -2.8340    0.0000 C   0  0
    3.4749   -4.8482    0.0000 C   0  0
    4.9106   -4.8482    0.0000 C   0  0
   -0.8073   -2.3638    0.0000 C   0  0
    4.1990   -4.4362    0.0000 C   0  0
    6.9581    0.6742    0.0000 C   0  0
    6.2340    1.0820    0.0000 C   0  0
    0.5868    1.7229    0.0000 C   0  0
   -0.8073   -3.1877    0.0000 C   0  0
    1.9945    0.1331    0.0000 H   0  0
    3.5217    0.0946    0.0000 H   0  0
    0.6131   -4.0127    0.0000 H   0  0
    3.4589   -4.0749    0.0000 H   0  0
    1.2967    1.3201    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 42  1  0
 41 29  1  0
 42 39  1  0
 43 44  2  0
 44 31  1  0
 45 36  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 43 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
8.52287874528034

><pIC50 value against TTDC00159>
8.52287874528034

$$$$

          11280715482D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -1.3000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4375   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  6  1  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95078197732982

><pIC50 value against TTDC00159>
7.10790539730952

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   12.2125   -0.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7250   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9792   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5125   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  5  4  1  0     0  0
 13  8  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.38090666937326

><pIC50 value against TTDC00159>
5.38090666937326

$$$$

  CDK    6/4/10,11:41

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.4246  -23.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7089  -22.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091  -21.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975  -21.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2818  -21.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823  -22.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -23.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5701  -21.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721  -20.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588  -20.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430  -20.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450  -21.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589  -21.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283  -20.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279  -19.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141  -20.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994  -20.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4271  -24.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1428  -24.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1452  -25.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315  -25.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4336  -26.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1498  -26.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654  -26.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8598  -25.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1379  -22.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8536  -23.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534  -27.7287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  3  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1 18  1  0  0  0  0 
  1  2  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  7  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 26  1  0  0  0  0 
 13  8  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  8  1  0  0  0  0 
 23 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.14874165128093

><pIC50 value against TTDC00159>
6.68402965454308

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.8487   -0.9964    0.0000 N   0  0
    6.7009   -0.9757    0.0000 C   0  0
    7.8593   -1.6483    0.0000 N   0  0
    3.1387   -3.8653    0.0000 C   0  0
    5.2852   -2.6073    0.0000 N   0  0
    4.5462   -0.5895    0.0000 C   0  0
    3.8487   -3.3921    0.0000 N   0  0
    2.4163   -2.6198    0.0000 N   0  0
    7.0372   -1.7354    0.0000 C   0  0
    2.3956   -1.0131    0.0000 C   0  0
    5.2852   -3.4626    0.0000 C   0  0
    3.1180   -0.5895    0.0000 C   0  0  2  0  0  0
    5.2686   -0.9964    0.0000 C   0  0  2  0  0  0
    8.0254   -0.8263    0.0000 C   0  0
    7.3155   -0.4234    0.0000 C   0  0
    2.4163   -3.4626    0.0000 C   0  0  2  0  0  0
    2.4039   -1.8184    0.0000 C   0  0
    5.9786   -0.5771    0.0000 C   0  0
    4.5629   -3.8653    0.0000 C   0  0  2  0  0  0
    3.1262   -4.6874    0.0000 O   0  0
    8.1208   -5.1067    0.0000 C   0  0
    1.6856   -0.6103    0.0000 O   0  0
    4.5380    0.2449    0.0000 O   0  0
    5.9910   -3.8653    0.0000 O   0  0
    8.1208   -5.9080    0.0000 O   0  0
    8.4116   -2.2544    0.0000 O   0  0
    8.8433   -4.6874    0.0000 N   0  0
    3.1055    0.2324    0.0000 C   0  0  2  0  0  0
    1.6981   -2.2046    0.0000 C   0  0
    9.5325   -5.0860    0.0000 O   0  0
    8.7478   -0.4234    0.0000 C   0  0
    7.3155    0.3985    0.0000 C   0  0
    1.6981   -3.8653    0.0000 C   0  0
    4.5629   -4.6874    0.0000 C   0  0
    7.4151   -4.6874    0.0000 C   0  0
    2.3832    0.6310    0.0000 C   0  0
    3.8238    0.6477    0.0000 C   0  0
    8.4074   -3.0931    0.0000 C   0  0
    6.6927   -5.1067    0.0000 C   0  0
    5.2686   -5.1067    0.0000 C   0  0
    0.9882   -2.6198    0.0000 C   0  0
    5.9910   -4.6874    0.0000 C   0  0
    8.0254    0.8179    0.0000 C   0  0
    8.7478    0.4193    0.0000 C   0  0
    2.3832    1.4531    0.0000 C   0  0
    0.9882   -3.4626    0.0000 C   0  0
    3.7939   -0.1165    0.0000 H   0  0
    5.3180   -0.1729    0.0000 H   0  0
    2.4173   -4.2876    0.0000 H   0  0
    5.2518   -4.3192    0.0000 H   0  0
    3.0973    1.0574    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 35  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 27 21  1  0
 12 28  1  6
 29  8  1  0
 30 27  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 39  1  0
 36 28  1  0
 28 37  1  6
 38 26  1  0
 39 42  1  0
 40 34  1  0
 41 29  1  0
 42 40  1  0
 43 32  1  0
 44 43  2  0
 45 36  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 33 46  1  0
 44 31  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 28 51  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDC00159>
9.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.3750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12 19  1  0     0  0
 13 14  2  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  6  7  2  0     0  0
  5 13  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.20760831050175

><pIC50 value against TTDC00159>
6.20760831050175

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0  1  0  0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  6
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
6.99139982823808

><pIC50 value against TTDC00159>
6.3429441471429

$$$$

  Mrv0541 04051115152D          

 19 19  0  0  0  0            999 V2000
   -5.1903    0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5254    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0978   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3833   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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  4  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END

><pIC50 value against TTDS00095>
8.88605664769316

><pIC50 value against TTDC00159>
8

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.8958   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
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   -4.2833   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9167    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3208   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7417   -1.1542    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
  3  4  1  0     0  0
 20 26  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.43179827593301

><pIC50 value against TTDC00159>
7.43179827593301

$$$$

  CDK    9/16/09,9:44

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7912  -15.7574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162  -15.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712  -14.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037  -14.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364  -14.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032  -16.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676  -17.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237  -16.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489  -14.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359  -15.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762  -13.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566  -13.1128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776  -13.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758  -14.1131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613  -17.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749  -18.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806  -17.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8818  -19.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883  -19.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403  -18.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833  -18.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
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 15 16  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17  7  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
  5  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDC00159>
6.88605664769316

$$$$

  SciTegic01161211233D

 26 28  0  0  0  0            999 V2000
    2.2992  -22.0536    0.0000 C   0  0
   -3.4194  -22.0737    0.0000 C   0  0
   -2.7029  -21.6603    0.0000 C   0  0
   -1.9869  -22.0701    0.0000 C   0  0
   -1.2740  -21.6549    0.0000 N   0  0
   -1.9838  -22.8951    0.0000 O   0  0
   -0.5580  -22.0647    0.0000 C   0  0
    0.1549  -21.6495    0.0000 C   0  0
    0.8709  -22.0593    0.0000 C   0  0
    1.5839  -21.6442    0.0000 C   0  0
    2.3022  -22.8786    0.0000 C   0  0
    3.0182  -23.2885    0.0000 N   0  0
    1.5893  -23.2938    0.0000 O   0  0
    3.0212  -24.1135    0.0000 O   0  0
   -4.7325  -22.3532    0.0000 C   0  0
   -4.1818  -21.7400    0.0000 C   0  0
   -4.4378  -20.9586    0.0000 C   0  0
   -5.2442  -20.7892    0.0000 C   0  0
   -5.7940  -21.4073    0.0000 C   0  0
   -5.5351  -22.1864    0.0000 C   0  0
   -3.5101  -22.8978    0.0000 C   0  0
   -4.3176  -23.0735    0.0000 C   0  0
   -4.5678  -23.8592    0.0000 C   0  0
   -4.0113  -24.4699    0.0000 C   0  0
   -3.2016  -24.2897    0.0000 C   0  0
   -2.9552  -23.5042    0.0000 C   0  0
  7  8  1  0
 12 14  1  0
  2 16  1  0
 15 22  1  0
 21  2  1  0
  8  9  1  0
 15 16  2  0
  4  6  2  0
 16 17  1  0
  9 10  1  0
 17 18  2  0
 10  1  1  0
 18 19  1  0
  4  3  1  0
 19 20  2  0
 20 15  1  0
  2  3  2  0
  1 11  1  0
 21 22  2  0
  5  7  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 11 13  2  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDC00159>
8.92081875395237

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12  5  2  0     0  0
 13  3  2  0     0  0
 14 17  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 19  2  0     0  0
 19 13  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60554831917378

><pIC50 value against TTDC00159>
6.60554831917378

$$$$

  SciTegic01161211253D

 42 44  0  0  0  0            999 V2000
   -3.5292  -10.2208    0.0000 C   0  0
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   -2.1042  -10.2167    0.0000 C   0  0
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    0.0333   -9.8000    0.0000 C   0  0
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    5.0326  -10.1946    0.0000 C   0  0
    5.7458   -9.7799    0.0000 C   0  0  2  0  0  0
    6.4616  -10.1901    0.0000 C   0  0
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    7.1747   -9.7753    0.0000 C   0  0
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    8.6037   -9.7707    0.0000 C   0  0
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    9.2633   -8.4558    0.0000 S   0  0
    9.0059   -7.6720    0.0000 C   0  0
    8.1808   -7.6746    0.0000 C   0  0
    7.9285   -8.4600    0.0000 N   0  0
    7.6970   -7.0122    0.0000 C   0  0
    7.9493   -6.2267    0.0000 S   0  0
    7.2803   -5.7440    0.0000 C   0  0
    6.8720   -7.0149    0.0000 N   0  0
    6.5500   -6.1500    0.0000 C   0  0  2  0  0  0
    6.5458   -5.3250    0.0000 C   0  0
    7.2582   -4.9089    0.0000 C   0  0
    5.0274   -8.5446    0.0000 C   0  0
    5.0247   -7.7197    0.0000 C   0  0  2  0  0  0
    4.3142   -8.9594    0.0000 O   0  0
    4.3089   -7.3094    0.0000 C   0  0
    4.3063   -6.4844    0.0000 C   0  0
    3.5958   -7.7242    0.0000 C   0  0
    5.7379   -7.3049    0.0000 N   0  0
    5.7352   -6.4799    0.0000 C   0  0
    5.0195   -6.0697    0.0000 O   0  0
  9 11  1  0
 21 22  1  0
 22 23  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 27 28  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
 28 29  1  0
 29 31  1  0
 31 30  1  0
 30 27  2  0
 25 27  1  0
  7  8  1  0
 15 16  1  0
 31 32  1  1
 32 33  1  0
 15 17  1  1
 17 34  1  0
  8  9  1  0
 34 35  1  0
 16 18  1  0
 34 36  2  0
  4  5  1  0
 35 37  1  6
 18 19  1  0
 37 38  1  0
  8 10  2  0
 37 39  1  0
 18 20  2  0
 35 40  1  0
  2  3  1  0
 40 41  1  0
 19 21  1  0
 41 42  2  0
 41 31  1  0
M  END

><pIC50 value against TTDS00095>
6.79236563261104

><pIC50 value against TTDC00159>
5.30980391997149

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.4958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7708   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7833   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.0625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3250    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 24  1  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
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 20 11  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 14  1  0     0  0
  8  7  1  0     0  0
 12 15  2  0     0  0
 13 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.2375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.9750    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 10  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 17  2  0     0  0
 25 16  2  0     0  0
  8  7  2  0     0  0
 25 24  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.04575749056067

><pIC50 value against TTDC00159>
7.04575749056067

$$$$

          11280715142D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6375   -2.5542    0.0000 S   0  0  3  0  0  0           0  0  0
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    0.9125   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.2292   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6542   -0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17 11  1  0     0  0
 18  5  2  0     0  0
 19  5  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 22 21  2  0     0  0
 15 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.69897000433602

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    6.2235   -2.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9407   -2.6656    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.0832   -1.4305    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2180   -2.6704    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9306   -2.2555    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6479   -2.6704    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9306   -1.4305    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.2130   -3.9022    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5029   -1.0204    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9306    0.2195    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3604    0.2195    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2201   -1.4305    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5029   -0.1954    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2201    0.2195    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2158   -0.1925    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  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
 10 12  2  0     0  0
 18 26  2  0     0  0
 13 17  1  0     0  0
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  9 10  1  0     0  0
 27 28  1  0     0  0
 17 18  1  0     0  0
 15 29  1  1     0  0
 10 13  1  0     0  0
 15 30  1  0     0  0
 17 19  1  1     0  0
 28 31  1  1     0  0
  9  8  1  1     0  0
 28 32  1  0     0  0
 19 20  1  0     0  0
 32 33  1  1     0  0
 11 14  1  0     0  0
 32 34  1  0     0  0
 20 21  2  0     0  0
 34 35  2  0     0  0
 30 34  1  0     0  0
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 21 22  1  0     0  0
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 22 23  2  0     0  0
 23 24  1  0     0  0
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 25 20  1  0     0  0
 31  1  1  0     0  0
 29 36  1  0     0  0
  1  2  2  0     0  0
 29 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDC00159>
5.64206515299955

$$$$

          05080814032D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -1.3427   -2.6594    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1673   -2.6594    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1610   -1.8525    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3655   -1.6637    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3686   -0.8403    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1810   -0.6574    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708    0.1414    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1771   -0.8465    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1697   -1.6693    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.3566   -1.8458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6814   -3.3069    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8585    0.7903    0.0000 O   0  0  0  0  0  0           0  0  0
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   -3.8967   -2.0650    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7330    0.8268    0.0000 H   0  0  0  0  0  0           0  0  0
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   -0.5178   -2.6557    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3831   -0.6583    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1421    0.1085    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7971    0.5747    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4429    0.0959    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1869   -0.6661    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9794   -0.6264    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5981   -1.6308    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3238   -2.0251    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3455   -2.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6352   -3.2840    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9123   -2.8874    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
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 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
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 23 24  2  0     0  0
  2  1  1  0     0  0
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 26 21  1  0     0  0
  1  3  1  0     0  0
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  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
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  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 16 17  1  0     0  0
  8 36  2  0     0  0
  7 32  1  0     0  0
 27 37  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 31  8  1  0     0  0
 38 39  2  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  8  9  1  0     0  0
 40 41  2  0     0  0
 41 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.05551732784983

><pIC50 value against TTDC00159>
7.2518119729938

$$$$

  Mrv0541 04051115152D          

 16 17  0  0  0  0            999 V2000
    0.6058   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1510   -0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.1967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7788    0.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    0.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5588    0.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 16  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 15  1  0  0  0  0
 15  5  1  6  0  0  0
 16  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 16  6  1  6  0  0  0
 10  9  1  0  0  0  0
 16  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDC00159>
9.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
   -1.5083    1.8750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7958    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167    3.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6375    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500    2.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9333    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  1  6  1  6     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.85387196432176

><pIC50 value against TTDC00159>
8.85387196432176

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    1.0042  -16.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7186  -16.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2897  -16.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4248  -16.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8537  -16.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5682  -16.0917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2827  -16.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9971  -16.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2827  -17.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5682  -15.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8537  -14.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1392  -16.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1392  -15.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8537  -14.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1392  -13.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1392  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4212  -12.3831    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4209  -11.5589    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1359  -11.1456    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8528  -11.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8496  -12.3854    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7116  -16.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.4704  -16.1714    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0224  -16.7845    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6099  -17.4990    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8030  -17.3273    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  4 12  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
  6 10  1  1     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 12  5  1  0     0  0
  8 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDC00159>
6.88605664769316

$$$$

  SciTegic10121214052D

 52 54  0  0  1  0            999 V2000
    0.7606    0.5985    0.0000 N   0  0
    3.6161    0.6317    0.0000 C   0  0
    4.7757   -0.0416    0.0000 N   0  0
    0.0499   -2.2736    0.0000 C   0  0
    2.1988   -0.9976    0.0000 N   0  0
    1.4631    1.0183    0.0000 C   0  0
    0.7606   -1.7998    0.0000 N   0  0
   -0.6691   -1.0267    0.0000 N   0  0
    3.9527   -0.1247    0.0000 C   0  0
   -0.6858    0.5818    0.0000 C   0  0
    2.1988   -1.8621    0.0000 C   0  0
    5.0418   -3.5081    0.0000 P   0  0
    0.0291    1.0058    0.0000 C   0  0  2  0  0  0
    2.1821    0.6193    0.0000 C   0  0  2  0  0  0
    4.9420    0.7689    0.0000 C   0  0
    4.2313    1.1722    0.0000 C   0  0
   -0.6691   -1.8497    0.0000 C   0  0  2  0  0  0
   -0.6733   -0.2162    0.0000 C   0  0
    2.8929    1.0350    0.0000 C   0  0
    1.4838   -2.2736    0.0000 C   0  0  2  0  0  0
    5.4409   -2.8098    0.0000 O   0  5
    5.0418   -4.3186    0.0000 O   0  0
    0.0374   -3.0966    0.0000 O   0  0
   -1.4048    0.9934    0.0000 O   0  0
    1.4506    1.8413    0.0000 O   0  0
    2.9096   -2.2736    0.0000 O   0  0
    5.3286   -0.6650    0.0000 O   0  0
    5.7401   -3.9153    0.0000 O   0  0
    0.0167    1.8288    0.0000 C   0  0  2  0  0  0
   -1.3923   -0.6110    0.0000 C   0  0
    4.3393   -3.0966    0.0000 C   0  0
    6.2888   -1.1015    0.0000 K   0  3
    5.6652    1.1722    0.0000 C   0  0
    4.2313    2.0159    0.0000 C   0  0
   -1.3923   -2.2569    0.0000 C   0  0
    1.4755   -3.0966    0.0000 C   0  0
   -0.7065    2.2320    0.0000 C   0  0
    0.7357    2.2527    0.0000 C   0  0
    5.3286   -1.4880    0.0000 C   0  0
    3.6161   -3.5081    0.0000 C   0  0
    2.1863   -3.5081    0.0000 C   0  0
   -2.0949   -1.0267    0.0000 C   0  0
    2.9096   -3.0966    0.0000 C   0  0
    4.9420    2.4273    0.0000 C   0  0
    5.6652    2.0159    0.0000 C   0  0
   -0.7065    3.0757    0.0000 C   0  0
   -2.0949   -1.8497    0.0000 C   0  0
    0.7056    1.4780    0.0000 H   0  0
    2.2338    1.4427    0.0000 H   0  0
   -0.6773   -2.6746    0.0000 H   0  0
    2.1691   -2.7331    0.0000 H   0  0
    0.0068    2.6537    0.0000 H   0  0
  2 19  1  0
  3  9  1  0
  4 17  1  0
  5 14  1  0
  6  1  1  0
  7 20  1  0
  8 18  1  0
  9  2  2  0
 10 13  1  0
 11  5  1  0
 12 31  1  0
 13  1  1  0
 14  6  1  0
 15 16  1  0
 16  2  1  0
 17  8  1  0
 18 10  1  0
 14 19  1  6
 20 11  1  0
 21 12  1  0
 22 12  2  0
 23  4  2  0
 24 10  2  0
 25  6  2  0
 26 11  2  0
 27  3  1  0
 28 12  1  0
 13 29  1  6
 30  8  1  0
 31 40  1  0
 33 15  2  0
 34 16  2  0
 17 35  1  1
 20 36  1  6
 37 29  1  0
 29 38  1  6
 39 27  1  0
 40 43  1  0
 41 36  1  0
 42 30  1  0
 43 41  1  0
 44 34  1  0
 45 44  2  0
 46 37  1  0
 47 42  1  0
 15  3  1  0
  4  7  1  0
 35 47  1  0
 45 33  1  0
 13 48  1  1
 14 49  1  1
 17 50  1  6
 20 51  1  1
 29 52  1  1
M  CHG  2  21  -1  32   1
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDC00159>
6.74472749489669

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.1333    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 16  6  1  0     0  0
  5  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38721614328026

><pIC50 value against TTDC00159>
7.38721614328026

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   -2.7833   -0.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4958   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -1.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.4708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4250   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2875   -0.2625    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.2208   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9000   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5958   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9625    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
  7 15  1  1     0  0
 16 29  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 11 19  1  1     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22  1  1  0     0  0
 23 15  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 10 26  1  6     0  0
 27 22  1  0     0  0
 12 28  1  1     0  0
 29 34  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  2  0     0  0
 34 36  1  0     0  0
 35 28  1  0     0  0
 36 35  1  0     0  0
 37 31  2  0     0  0
 38 32  2  0     0  0
 39 33  1  0     0  0
 40 30  1  0     0  0
 41 39  2  0     0  0
 42 37  1  0     0  0
 26 27  1  0     0  0
  5 11  1  0     0  0
 40 42  2  0     0  0
 41 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDC00159>
8.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.1083   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    2.1333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDC00159>
5.82390874094432

$$$$

  CDK    12/20/10,14:45

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.8750   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -9.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -7.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -9.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -9.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875  -10.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -7.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -8.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -9.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -8.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -8.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917  -10.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -7.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  2  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6 14  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8  1  2  0  0  0  0 
  9 21  1  0  0  0  0 
 10  3  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12  3  2  0  0  0  0 
 13  4  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  5  2  0  0  0  0 
 16  8  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18 10  1  0  0  0  0 
 19 10  2  0  0  0  0 
 20  1  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22  2  1  0  0  0  0 
 23 19  1  0  0  0  0 
 24 18  2  0  0  0  0 
 25  8  1  0  0  0  0 
 26 17  1  0  0  0  0 
 13 16  2  0  0  0  0 
 21 23  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDC00159>
6.02227639471115

$$$$

  SciTegic01161211233D

 26 28  0  0  0  0            999 V2000
    5.9994   -2.9442    0.0000 C   0  0
    5.7363   -3.7284    0.0000 C   0  0
    6.3982   -4.2212    0.0000 N   0  0
    7.0722   -3.7417    0.0000 C   0  0
    6.8222   -2.9559    0.0000 C   0  0
    5.5952   -2.2247    0.0000 C   0  0
    4.7702   -2.2140    0.0000 C   0  0
    4.3670   -1.4942    0.0000 C   0  0
    4.7877   -0.7853    0.0000 O   0  0
    3.5410   -1.4836    0.0000 C   0  0
    7.8062   -4.1173    0.0000 C   0  0
    8.4989   -3.6691    0.0000 C   0  0
    9.2334   -4.0449    0.0000 C   0  0
    9.2785   -4.8694    0.0000 O   0  0
    9.9294   -3.5972    0.0000 N   0  0
   10.6629   -3.9751    0.0000 O   0  0
    6.3895   -5.0461    0.0000 C   0  0
    2.3002   -2.1864    0.0000 C   0  0
    3.1241   -2.1938    0.0000 C   0  0
    3.1372   -0.7647    0.0000 C   0  0
    1.8920   -1.4633    0.0000 C   0  0
    2.3155   -0.7535    0.0000 C   0  0
    1.9126   -0.0341    0.0000 C   0  0
    1.0864   -0.0231    0.0000 C   0  0
    0.6647   -0.7376    0.0000 C   0  0
    1.0701   -1.4542    0.0000 C   0  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 20  2  0
  3  4  1  0
 21 18  1  0
  4  5  2  0
 18 19  2  0
 19 10  1  0
  8  9  2  0
 22 20  1  0
  8 10  1  0
  5  1  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  1  2  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  1  6  1  0
 25 26  1  0
 26 21  2  0
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDC00159>
7.39794000867204

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00095>
8.34678748622466

><pIC50 value against TTDC00159>
7.87942606879415

$$$$

          08180812472D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    4.5444   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2616   -2.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9743   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6914   -2.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4041   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.0698    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4041   -0.8347    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4612   -2.0746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2514   -1.6597    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9687   -2.0746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2514   -0.8347    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9687   -2.8996    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6812   -1.6597    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9687   -0.4246    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9687    0.4004    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6812   -0.8347    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3938   -2.0746    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1111   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3938   -2.8996    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1111   -3.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1065   -4.1358    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8183   -4.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5365   -4.1357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5338   -3.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8168   -2.9001    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8237   -2.0746    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1111   -0.8347    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8237   -0.4246    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2514    0.8153    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6812    0.8153    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5409   -0.8347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8237    0.4004    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5409    0.8153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1111    0.8153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1111    1.6403    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2514    1.6403    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4612    0.4004    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2517   -4.5469    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
  1  2  2  0     0  0
 10 12  2  0     0  0
 18 26  2  0     0  0
 13 17  1  0     0  0
 18 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
 17 18  1  0     0  0
 15 29  1  1     0  0
 10 13  1  0     0  0
 15 30  1  0     0  0
 17 19  1  1     0  0
 28 31  1  1     0  0
  9  8  1  1     0  0
 28 32  1  0     0  0
 19 20  1  0     0  0
 32 33  1  1     0  0
 11 14  1  0     0  0
 32 34  1  0     0  0
 20 21  2  0     0  0
 34 35  2  0     0  0
 30 34  1  0     0  0
  9 11  1  0     0  0
 21 22  1  0     0  0
 14 15  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 14 16  2  0     0  0
 24 25  2  0     0  0
 29 36  1  0     0  0
 25 20  1  0     0  0
 29 37  1  0     0  0
 31  1  1  0     0  0
  2  3  1  0     0  0
 23 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.73754891026957

><pIC50 value against TTDC00159>
5.43651891460559

$$$$

  SciTegic06141115222D

 17 17  0  0  0  0            999 V2000
    2.2708   -6.7281    0.0000 C   0  0
    2.2713   -5.9003    0.0000 C   0  0
    2.9886   -5.4820    0.0000 C   0  0
    2.9829   -4.6524    0.0000 C   0  0
    3.7003   -4.2340    0.0000 C   0  0
    3.6985   -3.4023    0.0000 C   0  0
    1.5534   -7.1464    0.0000 O   0  0
    2.9938   -7.1392    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2269    0.0000 C   0  0
    5.8575   -4.6363    0.0000 C   0  0
    6.5748   -4.2181    0.0000 C   0  0
    6.5754   -3.3901    0.0000 C   0  0
    5.8524   -2.9790    0.0000 C   0  0
    2.9959   -7.9714    0.0000 O   0  0
    4.4133   -2.1581    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDC00159>
5.11350927482752

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.1816   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9650   -2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6550   -3.2570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2983   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0057   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5338   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2389   -4.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8158   -2.3796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9495   -2.0822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1220   -3.5101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0083   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0987   -3.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9007   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3109   -3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7623   -2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2361   -4.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7471   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0819   -6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9033   -6.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3889   -5.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0515   -4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2397   -7.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.16749108729376

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

  CDK    9/16/09,9:55

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3988    3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.8144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    2.9890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.5614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    1.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    2.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  6  0  0  0 
  6  8  2  0  0  0  0 
 15 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.49485002168009

><pIC50 value against TTDC00159>
7.11918640771921

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.0250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14 12  2  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  2  0     0  0
 24 18  2  0     0  0
  5  7  2  0     0  0
  6 10  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.26760624017703

><pIC50 value against TTDC00159>
6.26760624017703

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
   13.8417  -16.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3542  -15.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542  -16.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667  -15.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667  -16.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6667  -16.0500    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8542  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6042  -14.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6125  -17.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125  -15.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542  -15.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0792  -16.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000  -14.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417  -15.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792  -15.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1417  -16.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667  -15.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0792  -15.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6625  -17.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0750  -18.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3125  -17.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000  -18.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  1     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 18 16  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDC00159>
6.60205999132796

$$$$

  SciTegic07111214012D

 27 27  0  0  0  0            999 V2000
    1.8727    1.7446    0.0000 C   0  0
    1.1560    1.3361    0.0000 C   0  0
    0.4438    1.7526    0.0000 C   0  0
    1.8773    2.5696    0.0000 O   0  0
    2.5849    1.3282    0.0000 N   0  0
    3.2994    1.7407    0.0000 O   0  0
   -2.9737    1.0171    0.0000 C   0  0
   -2.4850    1.6112    0.0000 N   0  0
   -1.7018    1.3519    0.0000 C   0  0
   -1.7064    0.5269    0.0000 C   0  0
   -2.4924    0.2763    0.0000 N   0  0
   -0.9851    1.7605    0.0000 C   0  0
   -0.2729    1.3440    0.0000 C   0  0
   -0.2775    0.5190    0.0000 C   0  0
   -0.9942    0.1105    0.0000 C   0  0
   -2.9092   -0.4356    0.0000 C   0  0
   -3.7342   -0.4306    0.0000 C   0  0
   -4.1510   -1.1426    0.0000 N   0  0
   -3.7020   -1.8347    0.0000 C   0  0
   -4.0770   -2.5696    0.0000 C   0  0
   -4.9760   -1.1376    0.0000 C   0  0
   -5.3928   -1.8496    0.0000 C   0  0
   -3.7981    1.0171    0.0000 C   0  0
   -4.2106    1.7316    0.0000 C   0  0
   -5.0356    1.7316    0.0000 C   0  0
   -5.4481    2.4461    0.0000 C   0  0
    5.4481    0.2591    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 18 19  1  0
 21 22  1  0
 18 21  1  0
 17 18  1  0
 11 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 23  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.55284196865778

><pIC50 value against TTDC00159>
7.79588001734407

$$$$

  SciTegic01161211233D

 24 25  0  0  0  0            999 V2000
   17.8452  -12.5647    0.0000 C   0  0
   17.8475  -11.7408    0.0000 C   0  0
   17.1339  -11.3282    0.0000 C   0  0
   17.1350  -12.9787    0.0000 C   0  0
   24.2783  -12.9578    0.0000 C   0  0
   18.5598  -12.9778    0.0000 C   0  0
   19.2762  -12.5645    0.0000 C   0  0
   19.9922  -12.9743    0.0000 C   0  0
   20.7052  -12.5591    0.0000 N   0  0
   19.9954  -13.7993    0.0000 O   0  0
   21.4212  -12.9689    0.0000 C   0  0
   22.1341  -12.5537    0.0000 C   0  0
   22.8501  -12.9635    0.0000 C   0  0
   23.5630  -12.5483    0.0000 C   0  0
   24.2814  -13.7828    0.0000 C   0  0
   24.9974  -14.1927    0.0000 N   0  0
   23.5684  -14.1979    0.0000 O   0  0
   25.0004  -15.0177    0.0000 O   0  0
   16.4209  -12.5699    0.0000 C   0  0
   16.4186  -11.7415    0.0000 C   0  0
   15.7011  -11.3311    0.0000 C   0  0
   14.9854  -11.7480    0.0000 C   0  0
   14.9918  -12.5796    0.0000 C   0  0
   15.7099  -12.9862    0.0000 N   0  0
  1  6  1  0
 12 13  1  0
  3 20  2  0
 13 14  1  0
 14  5  1  0
  8  7  1  0
  6  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
 19  4  2  0
 15 17  2  0
  8  9  1  0
 16 18  1  0
  4  1  1  0
  8 10  2  0
 19 20  1  0
 20 21  1  0
  9 11  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDS00095>
8.53760200210104

><pIC50 value against TTDC00159>
8.27572413039921

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    4.1062    0.9281    0.0000 C   0  0
    4.9224    1.0151    0.0000 C   0  0
    0.1243   -0.2404    0.0000 C   0  0
    0.1367   -1.0732    0.0000 N   0  0
    5.0882    1.8355    0.0000 N   0  0
    1.5538   -0.2279    0.0000 N   0  0
    0.8494   -2.3038    0.0000 C   0  0
    0.8328    0.1823    0.0000 C   0  0  1  0  0  0
    2.9874   -1.0359    0.0000 N   0  0
    2.2665    0.1947    0.0000 C   0  0
    1.5662   -1.8936    0.0000 N   0  0
    2.9874   -1.8563    0.0000 C   0  0
    0.1367   -1.8936    0.0000 C   0  0  1  0  0  0
    2.9833   -0.2031    0.0000 C   0  0  2  0  0  0
    3.7664    1.6863    0.0000 C   0  0
    3.6960    0.2196    0.0000 C   0  0
    4.3755    2.2333    0.0000 C   0  0
    2.2665   -2.2541    0.0000 C   0  0  2  0  0  0
   -0.5967    0.1574    0.0000 O   0  0
    5.4818    0.4185    0.0000 C   0  0
    0.8494   -3.1366    0.0000 O   0  0
    2.2416    1.0151    0.0000 O   0  0
    3.6960   -2.2665    0.0000 O   0  0
    0.8204    1.0027    0.0000 C   0  0  2  0  0  0
    5.8215   -4.3672    0.0000 O   0  0
   -0.5925   -0.6506    0.0000 C   0  0
    5.8298   -3.5344    0.0000 C   0  0
    2.9874    1.9474    0.0000 C   0  0
   -0.5925   -2.3038    0.0000 C   0  0
    4.2056    3.0412    0.0000 C   0  0
    2.2416   -3.0869    0.0000 C   0  0
    6.2773    0.5925    0.0000 C   0  0
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    6.5508   -3.1366    0.0000 C   0  0
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    0.0994    1.4129    0.0000 C   0  0
    1.5289    1.4253    0.0000 C   0  0
    2.9708   -3.5095    0.0000 C   0  0
   -1.2927   -1.0732    0.0000 C   0  0
    4.4003   -3.5219    0.0000 C   0  0
    3.6794   -3.0993    0.0000 C   0  0
    2.8092    2.7429    0.0000 C   0  0
    7.2593   -3.5592    0.0000 C   0  0
   -1.2927   -1.8936    0.0000 C   0  0
    3.4183    3.3023    0.0000 C   0  0
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    1.5106    0.6527    0.0000 H   0  0
    0.1326   -2.7186    0.0000 H   0  0
    3.0289    0.6206    0.0000 H   0  0
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    0.8119    1.8277    0.0000 H   0  0
  2  1  2  0
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  5  2  1  0
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  8  6  1  0
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 12  9  1  0
 13  4  1  0
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 15  1  1  0
 16  1  1  0
 17 15  2  0
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 19  3  2  0
 20  2  1  0
 21  7  2  0
 22 10  2  0
 23 12  2  0
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 25 27  2  0
 26  4  1  0
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 30 17  1  0
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 39 26  1  0
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 42 28  2  0
 43 34  1  0
 44 39  1  0
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 46 36  1  0
 47 33  1  0
 48 32  2  0
 49 47  2  0
  5 17  1  0
 30 45  2  0
 48 49  1  0
  7 13  1  0
 44 29  1  0
  8 50  1  1
 13 51  1  6
 14 52  1  1
 18 53  1  1
 24 54  1  1
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDC00159>
8.39794000867204

$$$$

  SciTegic02131210002D

 32 33  0  0  0  0            999 V2000
    3.8375  -13.8250    0.0000 C   0  0
    4.5520  -13.4125    0.0000 C   0  0
    3.1230  -13.4125    0.0000 C   0  0
    2.4086  -13.8250    0.0000 N   0  0
    1.6937  -13.4127    0.0000 C   0  0
    1.6779  -12.5860    0.0000 C   0  0
    0.8885  -12.3461    0.0000 N   0  0
    0.4164  -13.0227    0.0000 N   0  0
    0.9141  -13.6807    0.0000 C   0  0
    5.2664  -13.8250    0.0000 C   0  0
    5.9809  -13.4125    0.0000 C   0  0
    6.6954  -13.8250    0.0000 C   0  0
    7.4099  -13.4125    0.0000 C   0  0
    8.1243  -13.8250    0.0000 C   0  0
    8.8388  -13.4125    0.0000 N   0  0
    8.1243  -14.6500    0.0000 O   0  0
    9.5533  -13.8250    0.0000 O   0  0
   -0.4084  -13.0386    0.0000 C   0  0
   -0.8071  -13.7608    0.0000 C   0  0
   -1.6306  -13.7727    0.0000 C   0  0
   -2.0292  -14.4941    0.0000 C   0  0
   -1.6030  -15.2015    0.0000 C   0  0
   -0.7739  -15.1829    0.0000 C   0  0
   -0.3791  -14.4610    0.0000 C   0  0
    3.1230  -12.5875    0.0000 O   0  0
   -2.8541  -14.5095    0.0000 C   0  0
   -3.2799  -13.8029    0.0000 N   0  0
   -3.9812  -13.8021    0.0000 N   0  3
   -4.7105  -13.7730    0.0000 N   0  5
   -0.3453  -15.8878    0.0000 N   0  0
    0.2500  -15.9125    0.0000 N   0  3
    0.9396  -15.9063    0.0000 N   0  5
 14 16  2  0
  7  8  1  0
 15 17  1  0
  8  9  1  0
  8 18  1  0
  9  5  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2 10  1  0
 20 21  1  0
  5  6  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  3  1  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
  3 25  2  0
  1  2  1  0
 21 26  1  0
 12 13  1  0
 26 27  1  0
  3  4  1  0
 27 28  2  0
 13 14  1  0
 28 29  2  0
 23 30  1  0
 14 15  1  0
 30 31  2  0
  6  7  2  0
 31 32  2  0
M  CHG  4  28   1  29  -1  31   1  32  -1
M  END

><pIC50 value against TTDS00095>
7.00392634551473

><pIC50 value against TTDC00159>
6.42136079003193

$$$$

  SciTegic10121214052D

 47 49  0  0  1  0            999 V2000
    0.1038    0.3612    0.0000 C   0  0
    0.1163   -0.4608    0.0000 N   0  0
    2.9559    0.4068    0.0000 C   0  0  1  0  0  0
    2.9683   -0.4234    0.0000 N   0  0
    1.5361    0.3861    0.0000 N   0  0
    2.2460    0.8095    0.0000 C   0  0
    0.8262   -1.7062    0.0000 C   0  0
    0.8137    0.7971    0.0000 C   0  0  1  0  0  0
    1.5485   -1.2953    0.0000 N   0  0
    2.9683   -1.2496    0.0000 C   0  0
    0.1163   -1.2953    0.0000 C   0  0  1  0  0  0
    3.6782    0.8303    0.0000 C   0  0
    2.2460   -1.6564    0.0000 C   0  0  2  0  0  0
   -0.6185    0.7804    0.0000 O   0  0
    2.2335    1.6440    0.0000 O   0  0
    0.8262   -2.5324    0.0000 O   0  0
    4.4006    0.4234    0.0000 C   0  0
    3.6782   -1.6689    0.0000 O   0  0
    3.6658    1.6564    0.0000 O   0  0
    0.8013    1.6191    0.0000 C   0  0  2  0  0  0
    5.8079   -3.7612    0.0000 O   0  0
   -0.6185   -0.0498    0.0000 C   0  0
    5.8204   -2.9268    0.0000 C   0  0
    5.1105    0.8469    0.0000 C   0  0
   -0.6185   -1.7062    0.0000 C   0  0
    2.2335   -2.4784    0.0000 C   0  0
    6.5427   -2.5282    0.0000 C   0  0
    5.1105   -2.5158    0.0000 C   0  0
    0.0789    2.0176    0.0000 C   0  0
    1.5112    2.0425    0.0000 C   0  0
    5.0856    1.6772    0.0000 C   0  0
    5.8204    0.4484    0.0000 C   0  0
    2.9559   -2.8936    0.0000 C   0  0
   -1.3160   -0.4608    0.0000 C   0  0
    4.3881   -2.9143    0.0000 C   0  0
    3.6782   -2.4951    0.0000 C   0  0
    7.2526   -2.9434    0.0000 C   0  0
   -1.3160   -1.2953    0.0000 C   0  0
    0.0665    2.8479    0.0000 C   0  0
    6.5303    0.8718    0.0000 C   0  0
    5.7830    2.0923    0.0000 C   0  0
    6.5178    1.6938    0.0000 C   0  0
    3.7004    0.0514    0.0000 H   0  0
    0.1207    1.2447    0.0000 H   0  0
    0.1102   -2.1203    0.0000 H   0  0
    2.7815   -2.2840    0.0000 H   0  0
    0.7874    2.4440    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  3  1  0
  5  8  1  0
  6  5  1  0
  7 11  1  0
  8  1  1  0
  9  7  1  0
 10  4  1  0
 11  2  1  0
  3 12  1  1
 13  9  1  0
 14  1  2  0
 15  6  2  0
 16  7  2  0
 17 12  1  0
 18 10  2  0
 19 12  2  0
  8 20  1  6
 21 23  2  0
 22  2  1  0
 23 28  1  0
 24 17  1  0
 11 25  1  1
 13 26  1  6
 27 23  1  0
 28 35  1  0
 29 20  1  0
 20 30  1  6
 31 24  1  0
 32 24  2  0
 33 26  1  0
 34 22  1  0
 35 36  1  0
 36 33  1  0
 37 27  1  0
 38 34  1  0
 39 29  1  0
 40 32  1  0
 41 31  2  0
 42 40  2  0
 38 25  1  0
 10 13  1  0
 41 42  1  0
  3 43  1  6
  8 44  1  1
 11 45  1  6
 13 46  1  1
 20 47  1  1
M  END

><pIC50 value against TTDS00095>
6.59006687666871

><pIC50 value against TTDC00159>
6.59006687666871

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.5833    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5458   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6208    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  5  1  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  4  2  0     0  0
 15 11  1  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
  4  5  1  0     0  0
  9 20  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDC00159>
8

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   13.6677  -21.0658    0.0000 C   0  0
   13.6665  -21.8934    0.0000 C   0  0
   14.3794  -22.3064    0.0000 C   0  0
   15.0988  -21.8929    0.0000 C   0  0
   15.0956  -21.0618    0.0000 C   0  0
   14.3774  -20.6531    0.0000 C   0  0
   15.8081  -20.6458    0.0000 C   0  0
   16.5245  -21.0548    0.0000 C   0  0
   17.2370  -20.6386    0.0000 C   0  0
   17.9535  -21.0476    0.0000 N   0  0
   17.2329  -19.8138    0.0000 O   0  0
   18.6659  -20.6316    0.0000 O   0  0
   12.9514  -22.3049    0.0000 C   0  0
   12.2376  -21.8913    0.0000 N   0  0
   12.2436  -21.0614    0.0000 C   0  0
   11.5337  -20.6479    0.0000 C   0  0
   10.8163  -21.0559    0.0000 C   0  0
   10.8131  -21.8819    0.0000 C   0  0  2  0  0  0
   11.5275  -22.2999    0.0000 C   0  0
   10.0967  -22.2908    0.0000 C   0  0
    9.4469  -23.4589    0.0000 N   0  0
   10.1962  -23.1138    0.0000 C   0  0
    8.8871  -22.8528    0.0000 C   0  0
    9.2927  -22.1352    0.0000 C   0  0
    8.8740  -21.4273    0.0000 C   0  0
    8.0500  -21.4358    0.0000 C   0  0
    7.6464  -22.1581    0.0000 C   0  0
    8.0674  -22.8631    0.0000 C   0  0
   14.3781  -23.1314    0.0000 F   0  0
   10.9165  -23.5160    0.0000 C   0  0
   10.9283  -24.3409    0.0000 C   0  0
   11.6250  -23.0933    0.0000 C   0  0
   11.6234  -23.9250    0.0000 C   0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  6
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
 22 30  1  0
  5  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.42021640338319

$$$$

  SciTegic10121214052D

 53 56  0  0  1  0            999 V2000
    3.8285    0.1122    0.0000 N   0  0
    6.6844    0.1455    0.0000 C   0  0
    7.8359   -0.5280    0.0000 N   0  0
    3.1094   -2.7602    0.0000 C   0  0
    5.2544   -1.4840    0.0000 N   0  0
    4.5311    0.5321    0.0000 C   0  0
    3.8285   -2.2863    0.0000 N   0  0
    2.3986   -1.5132    0.0000 N   0  0
    7.0128   -0.6111    0.0000 C   0  0
    2.3736    0.0956    0.0000 C   0  0
    5.2544   -2.3487    0.0000 C   0  0
    3.0928    0.5196    0.0000 C   0  0  2  0  0  0
    8.1102   -3.9948    0.0000 P   0  0
    5.2419    0.1330    0.0000 C   0  0  2  0  0  0
    8.0104    0.2826    0.0000 C   0  0
    7.2996    0.6859    0.0000 C   0  0
    2.3986   -2.3362    0.0000 C   0  0  2  0  0  0
    2.3861   -0.7108    0.0000 C   0  0
    5.9610    0.5487    0.0000 C   0  0
    4.5436   -2.7602    0.0000 C   0  0  2  0  0  0
    3.1052   -3.5833    0.0000 O   0  0
    8.1102   -4.8055    0.0000 O   0  0
    1.6586    0.5071    0.0000 O   0  0
    4.5144    1.3551    0.0000 O   0  0
    5.9777   -2.7602    0.0000 O   0  0
    8.3970   -1.1515    0.0000 O   0  0
    8.5093   -3.2965    0.0000 O   0  0
    8.8044   -4.4022    0.0000 O   0  0
    3.0845    1.3427    0.0000 C   0  0  2  0  0  0
    1.6753   -1.0974    0.0000 C   0  0
    7.3994   -3.5833    0.0000 C   0  0
    8.7296    0.6859    0.0000 C   0  0
    7.2996    1.5214    0.0000 C   0  0
    1.6753   -2.7436    0.0000 C   0  0
    4.5394   -3.5833    0.0000 C   0  0
    2.3612    1.7459    0.0000 C   0  0
    3.7953    1.7667    0.0000 C   0  0
    8.3970   -1.9746    0.0000 C   0  0
    9.5028   -3.9948    0.0000 C   0  0
    9.3199   -3.2840    0.0000 C   0  0
    6.6844   -3.9948    0.0000 C   0  0
    5.2544   -3.9948    0.0000 C   0  0
    0.9727   -1.5132    0.0000 C   0  0
    5.9777   -3.5833    0.0000 C   0  0
    8.0104    1.9413    0.0000 C   0  0
    8.7296    1.5214    0.0000 C   0  0
    2.3612    2.5815    0.0000 C   0  0
    0.9727   -2.3362    0.0000 C   0  0
    3.5748    1.1399    0.0000 H   0  0
    5.3028    0.9438    0.0000 H   0  0
    2.3656   -3.1944    0.0000 H   0  0
    5.1279   -3.4405    0.0000 H   0  0
    2.8381    2.2481    0.0000 H   0  0
  2 19  1  0
  3  9  1  0
  4 17  1  0
  5 14  1  0
  6  1  1  0
  7 20  1  0
  8 18  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13 31  1  0
 14  6  1  0
 15 16  1  0
 16  2  1  0
 17  8  1  0
 18 10  1  0
 14 19  1  6
 20 11  1  0
 21  4  2  0
 22 13  2  0
 23 10  2  0
 24  6  2  0
 25 11  2  0
 26  3  1  0
 27 13  1  0
 28 13  1  0
 12 29  1  6
 30  8  1  0
 31 41  1  0
 32 15  2  0
 33 16  2  0
 17 34  1  1
 20 35  1  6
 36 29  1  0
 29 37  1  6
 38 26  1  0
 39 28  1  0
 40 27  1  0
 41 44  1  0
 42 35  1  0
 43 30  1  0
 44 42  1  0
 45 33  1  0
 46 45  2  0
 47 36  1  0
 48 43  1  0
 15  3  1  0
  4  7  1  0
 34 48  1  0
 46 32  1  0
 12 49  1  1
 14 50  1  1
 17 51  1  6
 20 52  1  1
 29 53  1  1
M  END

><pIC50 value against TTDS00095>
6.34678748622466

><pIC50 value against TTDC00159>
6.34678748622466

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.7875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22  4  1  0     0  0
 23  6  1  0     0  0
 24 16  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
  6  2  1  0     0  0
 23 26  2  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDC00159>
7.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.7292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

          11280715462D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.3042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 19 17  2  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDC00159>
6.67778070526608

$$$$

  CDK    6/4/10,11:42

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.0390  -26.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483  -25.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796  -24.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687  -26.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525  -22.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901  -23.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058  -23.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544  -24.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012  -23.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921  -23.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532  -22.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453  -22.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207  -21.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649  -23.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774  -21.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012  -20.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2738  -19.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876  -24.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668  -24.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221  -25.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528  -26.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7032  -25.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883  -20.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517  -26.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513  -27.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 15 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 13 18  1  0  0  0  0 
 25 26  1  0  0  0  0 
 17  5  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 10 14  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  1  0  0  0  0 
 11 15  1  1  0  0  0 
  8 36  1  6  0  0  0 
  2  3  1  0  0  0  0 
  6 32  1  1  0  0  0 
 13 16  2  0  0  0  0 
 31 33  2  0  0  0  0 
 32  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4 34  1  0  0  0  0 
  5  6  1  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 36  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 37  1  1  0  0  0 
 18 19  1  0  0  0  0 
  1 38  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDC00159>
7.92081875395237

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.5708   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917    0.9875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  6  8  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDC00159>
5.55284196865778

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
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   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8500   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
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   14.7292   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
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 10  6  1  0     0  0
 11  4  2  0     0  0
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 24 23  2  0     0  0
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 43 44  1  0     0  0
 44 30  2  0     0  0
 45 40  1  0     0  0
 46 34  1  0     0  0
 45 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDC00159>
8.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.0167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 13  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.19382002601611

><pIC50 value against TTDC00159>
7.19382002601611

$$$$

          02180811102D 1   1.00000     0.00000     0

 78 83  0     1  0            999 V2000
   29.4278  -19.6994    0.0000 C   0  0  0  0  0  0           0  0  0
   29.4290  -18.8720    0.0000 N   0  0  0  0  0  0           0  0  0
   28.7141  -18.4592    0.0000 C   0  0  0  0  0  0           0  0  0
   28.7159  -20.1122    0.0000 N   0  0  0  0  0  0           0  0  0
   28.0006  -19.7031    0.0000 C   0  0  0  0  0  0           0  0  0
   27.9998  -18.8762    0.0000 C   0  0  3  0  0  0           0  0  0
   27.2845  -18.4653    0.0000 N   0  0  0  0  0  0           0  0  0
   26.5695  -18.8800    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5742  -19.7100    0.0000 C   0  0  0  0  0  0           0  0  0
   27.2901  -20.1172    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8534  -18.4703    0.0000 C   0  0  0  0  0  0           0  0  0
   25.1405  -18.8856    0.0000 N   0  0  0  0  0  0           0  0  0
   24.4245  -18.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4259  -17.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7107  -17.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9969  -17.6581    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0027  -18.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7185  -18.8933    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2802  -17.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2759  -16.4244    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5679  -17.6656    0.0000 N   0  0  0  0  0  0           0  0  0
   20.8513  -17.2568    0.0000 C   0  0  1  0  0  0           0  0  0
   20.1390  -17.6731    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4224  -17.2643    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7101  -17.6805    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9935  -17.2717    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7144  -18.5055    0.0000 O   0  0  0  0  0  0           0  0  0
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   16.5646  -17.2792    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.4233  -17.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7067  -17.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9944  -17.7103    0.0000 S   0  0  0  0  0  0           0  0  0
   30.1424  -20.1117    0.0000 N   0  0  0  0  0  0           0  0  0
   28.7122  -17.6342    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8470  -16.4318    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5573  -16.0137    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1284  -16.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1556  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.4437  -14.8997    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.7276  -16.1357    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0123  -16.5466    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.3020  -15.3019    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5812  -16.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1317  -16.1263    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.2695  -16.5245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5537  -16.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9919  -17.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9963  -18.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7043  -17.3463    0.0000 N   0  0  0  0  0  0           0  0  0
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   -3.4400  -17.3777    0.0000 O   0  0  0  0  0  0           0  0  0
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 18 13  1  0     0  0
 37 38  1  0     0  0
 37 39  2  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
 40 41  2  0     0  0
  4  1  1  0     0  0
 41 42  1  0     0  0
 42 45  1  0     0  0
 19 20  2  0     0  0
 44 43  2  0     0  0
 43 40  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
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 10  5  1  0     0  0
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 21 22  1  0     0  0
 46 47  2  0     0  0
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 22 23  1  0     0  0
 48 49  2  0     0  0
 49 44  1  0     0  0
  8 11  1  0     0  0
 47 50  1  0     0  0
 23 24  1  0     0  0
 50 51  1  0     0  0
  2  3  1  0     0  0
 51 52  1  0     0  0
 24 25  1  0     0  0
 52 53  2  0     0  0
 11 12  1  0     0  0
 53 54  1  0     0  0
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 54 55  2  0     0  0
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 58 59  2  0     0  0
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 58 60  1  0     0  0
 28 29  1  0     0  0
 60 61  1  0     0  0
 13 14  2  0     0  0
 61 62  1  0     0  0
 29 30  1  0     0  0
 62 63  1  0     0  0
  6  7  1  4     0  0
 63 64  1  0     0  0
 30 31  1  0     0  0
 64 65  1  0     0  0
 14 15  1  0     0  0
 64 66  2  0     0  0
 31 32  1  0     0  0
 65 67  1  0     0  0
  1  2  2  0     0  0
 67 68  1  0     0  0
 32 33  1  0     0  0
 68 69  1  0     0  0
 15 16  2  0     0  0
 69 70  1  0     0  0
 33 34  1  0     0  0
 70 71  1  0     0  0
  7  8  2  0     0  0
 71 72  1  0     0  0
  1 35  1  0     0  0
 72 73  1  0     0  0
 16 17  1  0     0  0
 40 74  1  0     0  0
  3 36  2  0     0  0
 42 75  2  0     0  0
  5  4  2  0     0  0
 61 76  1  1     0  0
 22 37  1  1     0  0
 17 18  2  0     0  0
 76 77  1  0     0  0
 76 78  2  0     0  0
 73 34  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.04575749056067

><pIC50 value against TTDC00159>
5.04575749056067

$$$$

  SciTegic10121214052D

 48 50  0  0  1  0            999 V2000
    0.0996    0.3570    0.0000 C   0  0
    0.1038   -0.4650    0.0000 N   0  0
    1.5235    0.3819    0.0000 N   0  0
    0.8219   -1.7103    0.0000 C   0  0
    0.8012    0.7928    0.0000 C   0  0  1  0  0  0
    2.9680   -0.4276    0.0000 N   0  0
    2.2416    0.8052    0.0000 C   0  0
    1.5360   -1.2993    0.0000 N   0  0
    2.9680   -1.2578    0.0000 C   0  0
    0.1038   -1.2993    0.0000 C   0  0  1  0  0  0
    2.9431    0.3985    0.0000 C   0  0  2  0  0  0
    2.2416   -1.6605    0.0000 C   0  0  2  0  0  0
    3.6737    0.8219    0.0000 C   0  0
   -0.6309    0.7721    0.0000 O   0  0
    4.3960    0.4193    0.0000 C   0  0
    0.8219   -2.5405    0.0000 O   0  0
    2.2209    1.6397    0.0000 O   0  0
    3.6737   -1.6730    0.0000 O   0  0
    4.4084   -0.4110    0.0000 O   0  0
    0.7887    1.6148    0.0000 C   0  0  2  0  0  0
    5.8074   -3.7651    0.0000 O   0  0
    5.0976    0.8426    0.0000 C   0  0
   -0.6184   -0.0540    0.0000 C   0  0
    5.8074   -2.9307    0.0000 C   0  0
    5.8281    0.4442    0.0000 C   0  0
   -0.6184   -1.7103    0.0000 C   0  0
    2.2209   -2.4824    0.0000 C   0  0
    6.5297   -2.5322    0.0000 C   0  0
    5.0976   -2.5198    0.0000 C   0  0
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    1.4986    2.0381    0.0000 C   0  0
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    2.9431   -2.9016    0.0000 C   0  0
   -1.3283   -0.4650    0.0000 C   0  0
    4.3753   -2.9182    0.0000 C   0  0
    3.6655   -2.5031    0.0000 C   0  0
    7.2396   -2.9514    0.0000 C   0  0
   -1.3283   -1.2993    0.0000 C   0  0
    0.0623    2.8477    0.0000 C   0  0
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    6.5628   -0.7763    0.0000 C   0  0
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    0.1076    1.2395    0.0000 H   0  0
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    0.7749    2.4396    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6 11  1  0
  7  3  1  0
  8  4  1  0
  9  6  1  0
 10  2  1  0
 11  7  1  0
 12  8  1  0
 11 13  1  6
 14  1  2  0
 15 13  1  0
 16  4  2  0
 17  7  2  0
 18  9  2  0
 19 15  2  0
  5 20  1  6
 21 24  2  0
 22 15  1  0
 23  2  1  0
 24 29  1  0
 25 22  1  0
 10 26  1  1
 12 27  1  6
 28 24  1  0
 29 36  1  0
 30 20  1  0
 20 31  1  6
 32 25  2  0
 33 25  1  0
 34 27  1  0
 35 23  1  0
 36 37  1  0
 37 34  1  0
 38 28  1  0
 39 35  1  0
 40 30  1  0
 41 33  2  0
 42 32  1  0
 43 41  1  0
 39 26  1  0
  9 12  1  0
 42 43  2  0
  5 44  1  1
 10 45  1  6
 11 46  1  1
 12 47  1  1
 20 48  1  1
M  END

><pIC50 value against TTDS00095>
6.3777859770337

><pIC50 value against TTDC00159>
6.3777859770337

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.9375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0458    0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.1750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.6458   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.0333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.3458   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4125   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 10 12  1  0     0  0
 11  9  1  0     0  0
 12 16  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 15 12  2  0     0  0
 21 26  2  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.55595520408192

><pIC50 value against TTDC00159>
6.55595520408192

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   10.5490  -15.0131    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7255  -15.0131    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7304  -14.2074    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5250  -14.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5219  -13.1964    0.0000 C   0  0  1  0  0  0           0  0  0
   10.7106  -13.0138    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5210  -12.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7170  -13.2026    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7243  -14.0244    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5364  -14.2006    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2119  -15.6598    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0327  -11.5678    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1656  -12.6794    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1738  -14.5296    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8865  -13.0822    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5957  -12.6592    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3166  -13.0619    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0258  -12.6389    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7467  -13.0417    0.0000 S   0  0  0  0  0  0           0  0  0
   16.4559  -12.6188    0.0000 S   0  0  0  0  0  0           0  0  0
   17.1768  -13.0216    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1836  -13.8478    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9037  -14.2504    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6139  -13.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5995  -12.9975    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8789  -12.5985    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0838  -14.5456    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1593  -11.5313    0.0000 H   0  0  0  0  0  0           0  0  0
   10.1301  -15.7227    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3729  -15.0095    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7889  -15.7229    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3772  -16.4397    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7925  -17.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6190  -17.1495    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0287  -16.4275    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110  -15.7176    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5043  -13.0176    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7506  -12.2487    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0954  -11.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4442  -12.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6970  -13.0209    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9155  -12.9827    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 38 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  1     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
  4  5  1  0     0  0
 30 31  1  0     0  0
 13 15  1  0     0  0
 31 32  2  0     0  0
  5  6  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 37 38  1  0     0  0
  7 38  1  0     0  0
 17 18  1  0     0  0
 37  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 19 20  1  0     0  0
  8 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76955107862173

><pIC50 value against TTDC00159>
7.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.4792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6500   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    2.2083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    2.0042  -10.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5250  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250  -11.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -11.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375  -10.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0250  -11.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -9.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -9.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6875  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458  -10.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6875  -11.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583  -10.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292  -12.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -12.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  6     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 18 16  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.53610701101409

><pIC50 value against TTDC00159>
6.53610701101409

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 10 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.82681373158773

><pIC50 value against TTDC00159>
6.82681373158773

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   14.5500   -6.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0625   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5625   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3167   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3167   -7.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5625   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8500   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3667   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6042   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0167   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6042   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 15 14  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.39040559077478

><pIC50 value against TTDC00159>
6.39040559077478

$$$$

          11280715032D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.9667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1000    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  2  4  1  0     0  0
 19 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDC00159>
5.61978875828839

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    4.8698   -4.1899    0.0000 C   0  0
    4.6067   -4.9741    0.0000 C   0  0
    5.2686   -5.4667    0.0000 N   0  0
    5.9426   -4.9873    0.0000 C   0  0
    5.6926   -4.2015    0.0000 C   0  0
    4.4656   -3.4705    0.0000 C   0  0
    3.6407   -3.4597    0.0000 C   0  0
    3.2375   -2.7399    0.0000 C   0  0
    3.6583   -2.0310    0.0000 O   0  0
    2.4116   -2.7293    0.0000 C   0  0
    6.6765   -5.3629    0.0000 C   0  0
    7.3691   -4.9147    0.0000 C   0  0
    8.1036   -5.2905    0.0000 C   0  0
    8.1487   -6.1149    0.0000 O   0  0
    8.7996   -4.8428    0.0000 N   0  0
    9.5330   -5.2206    0.0000 O   0  0
    5.2599   -6.2917    0.0000 C   0  0
    2.0109   -2.0096    0.0000 C   0  0
    1.1857   -1.9986    0.0000 C   0  0
    0.7627   -2.7091    0.0000 C   0  0
    1.1709   -3.4321    0.0000 C   0  0
    1.9947   -3.4395    0.0000 C   0  0
    0.7828   -1.2787    0.0000 Br  0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDC00159>
5.79588001734407

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.5958   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -1.6917    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
  3  4  1  0     0  0
 20 25  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.27572413039921

><pIC50 value against TTDC00159>
7.27572413039921

$$$$

  SciTegic12011116202D

 99105  0  0  1  0            999 V2000
   -3.0917   -2.4042    0.0000 C   0  0
   -3.6125   -2.7000    0.0000 N   0  0
   -0.6417   -5.6583    0.0000 N   0  0
   -2.5708   -3.2708    0.0000 N   0  0
   -1.2833   -4.9542    0.0000 C   0  0
   -4.1250   -3.5667    0.0000 C   0  0
   15.6292   -7.5917    0.0000 C   0  0
   -2.5750   -2.6875    0.0000 C   0  0  1  0  0  0
   -0.6958   -5.0792    0.0000 C   0  0
   -2.5583   -4.4250    0.0000 N   0  0
   -2.0417   -3.5500    0.0000 C   0  0
   -3.6042   -3.8500    0.0000 N   0  0
   15.2208   -7.1583    0.0000 N   0  0
   16.1833   -7.3625    0.0000 N   0  0
   15.5292   -6.6583    0.0000 C   0  0
   -3.0792   -4.7208    0.0000 C   0  0
   16.1208   -6.7792    0.0000 C   0  0
   10.2833   -1.9792    0.0000 N   0  3
   -4.1292   -2.9875    0.0000 C   0  0  1  0  0  0
   -1.1958   -5.8917    0.0000 C   0  0
   -2.0417   -4.1292    0.0000 C   0  0  2  0  0  0
   -1.5833   -5.4583    0.0000 C   0  0
   10.2875   -4.8750    0.0000 C   0  0
    9.7583   -5.1583    0.0000 N   0  0
   16.0208   -5.8417    0.0000 S   0  0
   10.2583   -1.3958    0.0000 N   0  5
   -1.5250   -4.4292    0.0000 C   0  0
   -3.6042   -4.4292    0.0000 C   0  0  2  0  0  0
    9.2333   -6.0292    0.0000 C   0  0
   -0.1250   -5.9500    0.0000 C   0  0
   10.3042   -2.5542    0.0000 N   0  0
    0.3958   -5.6667    0.0000 C   0  0
   15.4750   -6.0792    0.0000 C   0  0
    5.0750   -5.9917    0.0000 C   0  0
   16.4208   -6.2792    0.0000 C   0  0
    9.7583   -5.7458    0.0000 C   0  0
   -3.1042   -1.8208    0.0000 O   0  0
   10.2875   -4.2958    0.0000 C   0  0
   -4.6375   -3.8667    0.0000 O   0  0
   12.8750   -5.7625    0.0000 C   0  0
   15.5000   -8.1625    0.0000 O   0  0
   -1.5250   -3.2583    0.0000 O   0  0
   -3.0792   -5.3000    0.0000 O   0  0
   10.8042   -5.1667    0.0000 O   0  0
    9.2333   -6.6083    0.0000 O   0  0
    5.5958   -5.7125    0.0000 C   0  0
    5.0667   -6.5708    0.0000 O   0  0
    0.4042   -5.0875    0.0000 O   0  0
   12.8833   -5.1833    0.0000 O   0  0
   -2.0583   -2.3958    0.0000 C   0  0  1  0  0  0
    8.7125   -5.7333    0.0000 N   0  0
   10.8125   -4.0083    0.0000 C   0  0
    9.7750   -4.0042    0.0000 C   0  0
   -4.6333   -7.3292    0.0000 O   0  0
   10.3000   -3.1333    0.0000 C   0  0
    4.5583   -5.7042    0.0000 N   0  0
    0.9167   -5.9625    0.0000 N   0  0
   12.3500   -6.0500    0.0000 N   0  0
   -3.6125   -2.1167    0.0000 C   0  0
    7.1542   -6.0125    0.0000 S   0  0
   -5.1583   -7.0375    0.0000 C   0  0
    6.6375   -5.7167    0.0000 S   0  0
    9.7750   -3.4292    0.0000 C   0  0
   10.8208   -3.4292    0.0000 C   0  0
    7.6792   -5.7250    0.0000 C   0  0
   -1.3833   -6.4375    0.0000 C   0  0
   -2.1750   -5.5708    0.0000 C   0  0
   -4.6500   -2.7083    0.0000 C   0  0
    6.1125   -6.0000    0.0000 C   0  0
   -4.1208   -4.7208    0.0000 C   0  0
   13.3958   -6.0583    0.0000 C   0  0
    8.1958   -6.0208    0.0000 C   0  0
   10.2750   -6.0375    0.0000 C   0  0
   14.9583   -5.7833    0.0000 C   0  0
    1.4375   -5.6750    0.0000 C   0  0
   11.8375   -5.7542    0.0000 C   0  0
    4.0333   -5.9833    0.0000 C   0  0
   -5.6750   -7.3292    0.0000 C   0  0
   -5.1583   -6.4583    0.0000 C   0  0
   -2.0583   -1.8167    0.0000 C   0  0
   -1.5333   -2.6792    0.0000 C   0  0
   13.9125   -5.7750    0.0000 C   0  0
   -4.1208   -5.3000    0.0000 C   0  0
   -4.1292   -1.8292    0.0000 C   0  0
   10.7958   -5.7542    0.0000 C   0  0
    3.5208   -5.6958    0.0000 C   0  0
    1.9583   -5.9667    0.0000 C   0  0
   14.4292   -6.0708    0.0000 C   0  0
   11.3125   -6.0417    0.0000 C   0  0
   -4.6333   -6.1667    0.0000 C   0  0
   -4.6375   -5.5875    0.0000 C   0  0
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   -2.3667   -6.1167    0.0000 C   0  0
   -1.9667   -6.5542    0.0000 C   0  0
   -5.6750   -7.9125    0.0000 C   0  0
   -4.6500   -2.1250    0.0000 C   0  0
   -1.5417   -1.5208    0.0000 C   0  0
   -4.6417   -3.2833    0.0000 H   0  0
  2  1  1  0
  3  9  1  0
  4  8  1  0
  5 27  1  0
  6 19  1  0
  7 13  1  0
  8  1  1  0
  9  5  2  0
 10 21  1  0
 11  4  1  0
 12  6  1  0
 15 13  1  0
 14 17  1  0
 15 33  1  0
 16 10  1  0
 17 15  1  0
 18 31  2  0
 19  2  1  0
 20 22  2  0
 21 11  1  0
 22  5  1  0
 23 24  1  0
 24 36  1  0
 25 33  1  0
 26 18  2  0
 21 27  1  6
 28 12  1  0
 29 51  1  0
 30  3  1  0
 31 55  1  0
 32 30  1  0
 33 74  1  0
 34 56  1  0
 35 25  1  0
 36 29  1  0
 37  1  2  0
 38 23  1  0
 39  6  2  0
 40 58  1  0
 41  7  2  0
 42 11  2  0
 43 16  2  0
 44 23  2  0
 45 29  2  0
 46 34  1  0
 47 34  2  0
 48 32  2  0
 49 40  2  0
  8 50  1  6
 51 72  1  0
 52 38  2  0
 53 38  1  0
 54 61  2  0
 55 63  1  0
 56 77  1  0
 57 32  1  0
 58 76  1  0
 59  2  1  0
 60 62  1  0
 61 79  1  0
 62 69  1  0
 63 53  2  0
 64 52  1  0
 65 60  1  0
 66 20  1  0
 67 22  1  0
 68 19  1  0
 69 46  1  0
 28 70  1  6
 71 40  1  0
 72 65  1  0
 36 73  1  0
 74 88  1  0
 75 57  1  0
 76 89  1  0
 77 86  1  0
 78 61  1  0
 79 90  1  0
 80 50  1  0
 50 81  1  1
 82 71  1  0
 83 70  1  0
 84 59  1  0
 85 73  1  0
 86 93  1  0
 87 75  1  0
 88 82  1  0
 89 85  1  0
 90 91  1  0
 91 83  1  0
 92 87  1  0
 93 92  1  0
 94 67  2  0
 95 94  1  0
 96 78  1  0
 97 84  1  0
 98 80  1  0
 19 99  1  6
 68 97  1  0
 28 16  1  0
 20  3  1  0
 95 66  2  0
 64 55  2  0
 17 35  1  0
  7 14  1  0
M  CHG  2  18   1  26  -1
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDC00159>
8.30102999566398

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   12.2417    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7542    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0167    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8292    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    3.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5417    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5375    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5417    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9542    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  4  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  4  1  0     0  0
 18 15  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.75202673363819

><pIC50 value against TTDC00159>
6.75202673363819

$$$$

          11280715372D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    1.4375    0.8708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4125   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4750   -1.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9875   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  7  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
 12  9  1  1     0  0
 10 15  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 30  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 13 22  1  1     0  0
 23 16  2  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 15 29  1  1     0  0
 30 36  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 31  1  0     0  0
 39 32  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 27 28  1  0     0  0
  5 13  1  0     0  0
 40 43  2  0     0  0
 42 38  2  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDC00159>
8.39794000867204

$$$$

  CDK    9/16/09,10:5

 25 26  0  0  0  0  0  0  0  0999 V2000
   17.4152   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4141   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1289   -3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8453   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8425   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271   -2.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5554   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2714   -2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9843   -2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7003   -2.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9812   -1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4133   -2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6993   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6986   -4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   -5.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2697   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   -4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1331   -5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1259   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -6.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5547   -5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091   -6.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060   -7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961   -5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  CHG  1  23   1
M  CHG  1  25  -1
M  END

><pIC50 value against TTDS00095>
6.10237290870956

><pIC50 value against TTDC00159>
5.6903698325741

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.0000    1.8083    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7875    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    2.6083    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7833    0.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0125    1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0417   -0.1875    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4375    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292    3.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917    2.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3333    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    3.4333    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15 27  1  0     0  0
 16  8  2  0     0  0
 17  7  2  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20  1  1  0     0  0
 21 19  1  0     0  0
 22  9  1  0     0  0
 10 23  1  1     0  0
 24 20  1  0     0  0
 11 25  1  1     0  0
 12 26  1  1     0  0
 27 28  1  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
  9 31  1  1     0  0
 24 22  1  0     0  0
  6 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.72124639904717

><pIC50 value against TTDC00159>
8.56863623584101

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    6.1125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  4  2  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
 15 17  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDC00159>
5.09691001300806

$$$$

          03140815512D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    2.4287   -3.6047    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1386   -2.7855    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8533   -2.3754    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4241   -2.3754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7095   -2.7855    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2845   -2.7855    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5699   -2.3754    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8554   -2.7855    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1408   -2.3754    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8554   -3.6100    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5699   -1.5509    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2845   -1.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2845   -0.3122    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9949   -1.5509    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9949   -2.3754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7095   -1.1366    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4219   -0.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1274   -1.8491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2938   -0.4253    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4262   -2.7855    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7126   -2.3716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9985   -2.7812    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9981   -3.6065    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7176   -4.0207    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7205   -4.8509    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0024   -5.2632    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0049   -6.0927    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7260   -6.5061    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4459   -6.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4398   -5.2560    0.0000 C   0  0  0  0  0  0           0  0  0
 16 19  1  0     0  0
  8 10  2  0     0  0
  9 20  1  0     0  0
 20 21  2  0     0  0
  7 11  1  1     0  0
 21 22  1  0     0  0
 15  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  2  4  1  0     0  0
 24  1  2  0     0  0
  1 20  1  0     0  0
 12 13  2  0     0  0
  6  7  1  0     0  0
 12 14  1  0     0  0
  2  3  1  0     0  0
  7  8  1  0     0  0
 14 16  1  0     0  0
 24 25  1  0     0  0
  4  5  1  0     0  0
 25 26  2  0     0  0
 16 17  1  0     0  0
 26 27  1  0     0  0
  8  9  1  0     0  0
 27 28  2  0     0  0
 16 18  1  0     0  0
 28 29  1  0     0  0
  5 15  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.20760831050175

><pIC50 value against TTDC00159>
7.42021640338319

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.3000    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6625    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 22  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20  3  2  0     0  0
 21  8  2  0     0  0
 22 19  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 16 14  2  0     0  0
 26 21  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.36653154442041

><pIC50 value against TTDC00159>
5.36653154442041

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   -2.5171  -23.1748    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3407  -23.1748    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3356  -22.3689    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5411  -22.1804    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5442  -21.3580    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.3556  -21.1754    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5451  -20.3775    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3492  -21.3642    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3418  -22.1860    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5297  -22.3622    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8541  -23.8215    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0335  -19.7294    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9005  -20.8410    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8923  -22.6912    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1796  -21.2437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5296  -20.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2505  -21.2236    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9597  -20.8006    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6806  -21.2034    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3898  -20.7804    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1108  -21.1832    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1176  -22.0093    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8376  -22.4120    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5478  -21.9890    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5335  -21.1591    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8128  -20.7602    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9824  -22.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9069  -19.6930    0.0000 H   0  0  0  0  0  0           0  0  0
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   -1.2773  -23.8845    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6889  -24.6014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2737  -25.3142    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4470  -25.3110    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0374  -24.5891    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4551  -23.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5605  -21.1749    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3155  -20.4104    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9670  -19.9411    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6146  -20.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3633  -21.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1505  -21.1443    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 38 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  1     0  0
  4  5  1  0     0  0
 30 31  1  0     0  0
 13 15  1  0     0  0
 31 32  2  0     0  0
  5  6  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
  6  7  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 37 38  1  0     0  0
  7 38  1  0     0  0
 17 18  1  0     0  0
 37  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 19 20  1  0     0  0
  8 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.43179827593301

><pIC50 value against TTDC00159>
8.65757731917779

$$$$

          11280715422D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -2.4958   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3667    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  8  6  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDC00159>
5.95860731484178

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    0.9637    0.6106    0.0000 N   0  0
    3.8175    0.6314    0.0000 C   0  0
    4.9764   -0.0416    0.0000 N   0  0
    0.2410   -2.2598    0.0000 C   0  0
    2.3844   -0.9969    0.0000 N   0  0
    1.6616    1.0177    0.0000 C   0  0
    0.9637   -1.7862    0.0000 N   0  0
   -0.4694   -1.0136    0.0000 N   0  0
    4.1540   -0.1246    0.0000 C   0  0
   -0.4818    0.5940    0.0000 C   0  0
    2.3844   -1.8485    0.0000 C   0  0
    0.2243    1.0177    0.0000 C   0  0  2  0  0  0
    2.3719    0.6189    0.0000 C   0  0  2  0  0  0
    5.1385    0.7809    0.0000 C   0  0
    4.4281    1.1839    0.0000 C   0  0
   -0.4694   -1.8485    0.0000 C   0  0  2  0  0  0
   -0.4818   -0.2119    0.0000 C   0  0
    3.0947    1.0343    0.0000 C   0  0
    1.6741   -2.2598    0.0000 C   0  0  2  0  0  0
    0.2410   -3.0823    0.0000 O   0  0
    5.2257   -3.4810    0.0000 C   0  0
   -1.2046    1.0052    0.0000 O   0  0
    1.6491    1.8526    0.0000 O   0  0
    3.1072   -2.2598    0.0000 O   0  0
    5.2215   -4.2869    0.0000 O   0  0
    5.5248   -0.6522    0.0000 O   0  0
    0.2243    1.8402    0.0000 C   0  0  2  0  0  0
    4.4780   -3.0449    0.0000 S   0  0
   -1.1839   -0.5982    0.0000 C   0  0
    5.8612    1.1839    0.0000 C   0  0
    4.4281    2.0188    0.0000 C   0  0
   -1.1839   -2.2431    0.0000 C   0  0
    1.6616   -3.0823    0.0000 C   0  0
    5.9235   -3.0781    0.0000 C   0  0
    3.8175   -3.4935    0.0000 C   0  0
   -0.4985    2.2431    0.0000 C   0  0
    0.9264    2.2639    0.0000 C   0  0
    5.5248   -1.4830    0.0000 C   0  0
    2.3844   -3.4935    0.0000 C   0  0
    3.1072   -3.0823    0.0000 C   0  0
   -1.9025   -1.0136    0.0000 C   0  0
    5.1385    2.4259    0.0000 C   0  0
    5.8612    2.0188    0.0000 C   0  0
   -0.5067    3.0739    0.0000 C   0  0
   -1.9025   -1.8485    0.0000 C   0  0
    0.7782    1.6980    0.0000 H   0  0
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   -0.5244   -2.6991    0.0000 H   0  0
    2.2733   -2.9363    0.0000 H   0  0
    0.3286    2.6706    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 39  1  0
 41 29  1  0
 42 31  1  0
 43 42  2  0
 44 36  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 43 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   11.7647   -5.8826    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0576   -5.4626    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3361   -5.8627    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6306   -5.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9090   -5.8365    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1997   -5.4126    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4863   -5.4824    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7487   -6.7088    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4781   -5.8127    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4659   -6.6367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1713   -7.0629    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1569   -7.8830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4354   -8.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4581   -7.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7244   -7.8637    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7443   -7.0369    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2131   -4.5864    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4245   -9.1080    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7045   -9.5110    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1334   -9.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6460   -4.6122    0.0000 C   0  0  0  0  0  0           0  0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 10 16  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 14  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  2  3  2  0     0  0
  6 17  1  0     0  0
  3  4  1  0     0  0
 13 18  1  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  5  6  1  0     0  0
 18 20  1  0     0  0
  1  7  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.27572413039921

><pIC50 value against TTDC00159>
5.27572413039921

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -3.3625   -2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1708   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -0.6292    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
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  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  1  1  0     0  0
 13 24  1  0     0  0
 14  3  1  0     0  0
 15 23  1  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
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 20 15  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 13  1  0     0  0
 24 14  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
  3  5  1  0     0  0
 22 26  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDC00159>
7.63827216398241

$$$$

          11280715302D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.8042   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 18  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 12  1  0     0  0
 24  4  1  0     0  0
 25  7  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  2  4  1  0     0  0
 24 28  2  0     0  0
 19 13  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDC00159>
7.07058107428571

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.7229    0.7182    0.0000 N   0  0
    4.5749    0.7555    0.0000 C   0  0
    5.7332    0.0830    0.0000 N   0  0
    1.0088   -2.1463    0.0000 C   0  0
    2.4328    1.1416    0.0000 C   0  0
    3.1509   -0.8760    0.0000 N   0  0
    1.7229   -1.6813    0.0000 N   0  0
    0.2989   -0.9092    0.0000 N   0  0
    4.9112   -0.0042    0.0000 C   0  0
    0.2782    0.7057    0.0000 C   0  0
    3.1509   -1.7478    0.0000 C   0  0
    0.9881    1.1209    0.0000 C   0  0  2  0  0  0
    3.1427    0.7348    0.0000 C   0  0  1  0  0  0
    5.9034    0.8843    0.0000 C   0  0
    5.1976    1.2911    0.0000 C   0  0
    0.2989   -1.7312    0.0000 C   0  0  2  0  0  0
    0.2906   -0.1038    0.0000 C   0  0
    3.8526    1.1541    0.0000 C   0  0
    2.4452   -2.1463    0.0000 C   0  0  2  0  0  0
    1.0005   -2.9683    0.0000 S   0  0
    2.4161    1.9636    0.0000 S   0  0
   -0.4359    1.1043    0.0000 O   0  0
    3.8733   -2.1463    0.0000 O   0  0
    6.2894   -0.5397    0.0000 O   0  0
    6.0072   -4.2262    0.0000 O   0  0
    0.9881    1.9511    0.0000 C   0  0  2  0  0  0
    6.0072   -3.3918    0.0000 C   0  0
   -0.4317   -0.4899    0.0000 C   0  0
    6.6257    1.2911    0.0000 C   0  0
    5.1976    2.1255    0.0000 C   0  0
   -0.4317   -2.1463    0.0000 C   0  0
    2.4328   -2.9683    0.0000 C   0  0
    6.7295   -2.9683    0.0000 C   0  0
    5.2973   -2.9683    0.0000 C   0  0
    0.2657    2.3497    0.0000 C   0  0
    1.6980    2.3621    0.0000 C   0  0
    6.2894   -1.3617    0.0000 C   0  0
    3.1509   -3.3918    0.0000 C   0  0
    4.5749   -3.3918    0.0000 C   0  0
   -1.1292   -0.9092    0.0000 C   0  0
    3.8733   -2.9683    0.0000 C   0  0
    6.6257    2.1255    0.0000 C   0  0
    5.9034    2.5490    0.0000 C   0  0
    7.4519   -3.3918    0.0000 C   0  0
    0.2657    3.1841    0.0000 C   0  0
   -1.1292   -1.7312    0.0000 C   0  0
    1.6703    1.5849    0.0000 H   0  0
    3.1924    1.5583    0.0000 H   0  0
    0.2938   -2.5562    0.0000 H   0  0
    3.1264   -2.6117    0.0000 H   0  0
    0.9796    2.7761    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  6  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  1  0
 21  5  1  0
 22 10  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  7  4  2  0
 46 31  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDC00159>
7.07058107428571

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    0.0370  -20.9283    0.0000 C   0  0
    0.0356  -21.7560    0.0000 C   0  0
    0.7487  -22.1689    0.0000 C   0  0
    1.4680  -21.7554    0.0000 C   0  0
    1.4649  -20.9244    0.0000 C   0  0
    0.7467  -20.5156    0.0000 C   0  0
    2.1772  -20.5084    0.0000 C   0  0
    2.8938  -20.9173    0.0000 C   0  0
    3.6061  -20.5012    0.0000 C   0  0
    4.3227  -20.9102    0.0000 N   0  0
    3.6021  -19.6763    0.0000 O   0  0
    5.0352  -20.4942    0.0000 O   0  0
   -0.6794  -22.1675    0.0000 C   0  0
   -1.3933  -21.7539    0.0000 N   0  0
   -1.3873  -20.9239    0.0000 C   0  0
   -2.0970  -20.5104    0.0000 C   0  0
   -2.8146  -20.9184    0.0000 C   0  0
   -2.8178  -21.7444    0.0000 C   0  0  1  0  0  0
   -2.1034  -22.1624    0.0000 C   0  0
   -3.5342  -22.1534    0.0000 C   0  0
   -4.1840  -23.3215    0.0000 N   0  0
   -3.4347  -22.9763    0.0000 C   0  0
   -4.7438  -22.7154    0.0000 C   0  0
   -4.3382  -21.9978    0.0000 C   0  0
   -4.7567  -21.2899    0.0000 C   0  0
   -5.5808  -21.2984    0.0000 C   0  0
   -5.9845  -22.0206    0.0000 C   0  0
   -5.5635  -22.7256    0.0000 C   0  0
    0.7472  -22.9939    0.0000 F   0  0
   -2.7144  -23.3786    0.0000 C   0  0
   -2.7026  -24.2035    0.0000 C   0  0
   -2.0059  -22.9559    0.0000 C   0  0
   -2.0075  -23.7876    0.0000 C   0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  1
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
 22 30  1  0
  5  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00095>
8.1249387366083

><pIC50 value against TTDC00159>
7.55284196865778

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19  3  2  0     0  0
 20  8  2  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 16 15  2  0     0  0
 24 20  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.2839966563652

><pIC50 value against TTDC00159>
5.2839966563652

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.0375   -0.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 16  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  4  1  0     0  0
 23 22  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.68193666503724

><pIC50 value against TTDC00159>
5.68193666503724

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   -0.8509  -22.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1376  -22.1947    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5756  -22.6035    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2889  -22.1906    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0022  -22.5993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7154  -22.1864    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4287  -22.5951    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1420  -22.1822    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1395  -21.3688    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5749  -20.9544    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5730  -20.1285    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2910  -21.3657    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2874  -19.7139    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9980  -19.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7040  -20.4270    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8719  -19.0002    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5667  -22.1956    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8499  -23.4335    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2814  -22.6093    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9975  -22.1998    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7101  -22.6100    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7134  -23.4363    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9978  -23.8506    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2790  -23.4386    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
  1 17  1  0     0  0
  2  9  1  1     0  0
  1 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 10 12  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.89619627904404

><pIC50 value against TTDC00159>
5.94309514866353

$$$$

          11280715202D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5625    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
  6  3  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDC00159>
7.49485002168009

$$$$

          11280715092D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.1625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.4917    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  3  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.5543957967264

><pIC50 value against TTDC00159>
6.5543957967264

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.0625   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 21  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 24  2  0     0  0
  5  2  1  0     0  0
 15 22  2  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDC00159>
5

$$$$

          11280715472D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -1.7208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4250    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDC00159>
5.55284196865778

$$$$

  SciTegic10121214052D

 48 51  0  0  1  0            999 V2000
    0.1036    0.3687    0.0000 C   0  0
    0.1160   -0.4641    0.0000 N   0  0
    1.5331    0.3812    0.0000 N   0  0
    0.8246   -1.7029    0.0000 C   0  0
    0.8080    0.7831    0.0000 C   0  0  1  0  0  0
    2.9750   -0.4268    0.0000 N   0  0
    2.2416    0.8038    0.0000 C   0  0
    1.5455   -1.2845    0.0000 N   0  0
    4.4003    0.4185    0.0000 C   0  0
    2.9708   -1.2555    0.0000 C   0  0
    0.1160   -1.2845    0.0000 C   0  0  1  0  0  0
    2.9626    0.3978    0.0000 C   0  0  2  0  0  0
    5.2995   -0.5635    0.0000 N   0  0
    4.4915   -0.4019    0.0000 C   0  0
    2.2416   -1.6450    0.0000 C   0  0  2  0  0  0
    3.6669    0.8162    0.0000 C   0  0
    5.1461    0.7582    0.0000 C   0  0
    5.7097    0.1574    0.0000 C   0  0
   -0.6173    0.7665    0.0000 O   0  0
    0.8246   -2.5275    0.0000 O   0  0
    2.2375    1.6242    0.0000 O   0  0
    3.6669   -1.6698    0.0000 O   0  0
    0.8080    1.6118    0.0000 C   0  0  2  0  0  0
    5.7967   -3.7581    0.0000 O   0  0
   -0.6049   -0.0497    0.0000 C   0  0
    5.8091   -2.9377    0.0000 C   0  0
   -0.6049   -1.7029    0.0000 C   0  0
    5.3989    1.5372    0.0000 C   0  0
    2.2375   -2.4778    0.0000 C   0  0
    6.5052    0.3314    0.0000 C   0  0
    6.5301   -2.5275    0.0000 C   0  0
    5.0964   -2.5109    0.0000 C   0  0
    0.0870    2.0137    0.0000 C   0  0
    1.5165    2.0344    0.0000 C   0  0
    2.9377   -2.9004    0.0000 C   0  0
   -1.3134   -0.4641    0.0000 C   0  0
    4.3796   -2.9129    0.0000 C   0  0
    3.6669   -2.4902    0.0000 C   0  0
    7.2469   -2.9502    0.0000 C   0  0
   -1.3134   -1.2845    0.0000 C   0  0
    0.0663    2.8424    0.0000 C   0  0
    6.1945    1.7236    0.0000 C   0  0
    6.7538    1.1187    0.0000 C   0  0
    0.1250    1.2459    0.0000 H   0  0
    0.1129   -2.1095    0.0000 H   0  0
    3.0107    1.2214    0.0000 H   0  0
    2.7676   -2.2806    0.0000 H   0  0
    0.7959    2.4367    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 11  1  0
  5  1  1  0
  6 12  1  0
  7  3  1  0
  8  4  1  0
  9 16  1  0
 10  6  1  0
 11  2  1  0
 12  7  1  0
 13 14  1  0
 14  9  2  0
 15  8  1  0
 12 16  1  6
 17  9  1  0
 18 17  2  0
 19  1  2  0
 20  4  2  0
 21  7  2  0
 22 10  2  0
  5 23  1  6
 24 26  2  0
 25  2  1  0
 26 32  1  0
 11 27  1  1
 28 17  1  0
 15 29  1  6
 30 18  1  0
 31 26  1  0
 32 37  1  0
 33 23  1  0
 23 34  1  6
 35 29  1  0
 36 25  1  0
 37 38  1  0
 38 35  1  0
 39 31  1  0
 40 36  1  0
 41 33  1  0
 42 28  2  0
 43 42  1  0
 40 27  1  0
 10 15  1  0
 13 18  1  0
 30 43  2  0
  5 44  1  1
 11 45  1  6
 12 46  1  1
 15 47  1  1
 23 48  1  1
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDC00159>
8.69897000433602

$$$$

  SciTegic06141115222D

 19 19  0  0  0  0            999 V2000
    2.2748   -5.8996    0.0000 C   0  0
    2.9950   -5.4813    0.0000 C   0  0
    2.9883   -4.6512    0.0000 C   0  0
    3.7047   -4.2305    0.0000 C   0  0
    3.6997   -3.4021    0.0000 C   0  0
    4.4137   -2.9854    0.0000 S   0  3
    5.1365   -3.3994    0.0000 C   0  0
    5.1391   -4.2273    0.0000 C   0  0
    5.8596   -4.6374    0.0000 C   0  0
    6.5800   -4.2191    0.0000 C   0  0
    6.5734   -3.3923    0.0000 C   0  0
    5.8506   -2.9828    0.0000 C   0  0
    7.2996   -4.6314    0.0000 Cl  0  0
    4.4126   -2.1549    0.0000 O   0  5
    2.2832   -6.7284    0.0000 C   0  0
    1.5626   -7.1495    0.0000 C   0  0
    0.8445   -6.7362    0.0000 O   0  0
    1.5690   -7.9779    0.0000 N   0  0
    0.8536   -8.3957    0.0000 O   0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  6  7  1  0
  5  6  1  0
 10 13  1  0
  1  2  1  0
  6 14  1  0
  2  3  1  0
  1 15  1  0
  3  4  1  0
  4  5  1  0
  7  8  1  0
 16 17  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
 15 16  1  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDC00159>
5.79588001734407

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 30  2  0     0  0
 28 16  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 23 21  2  0     0  0
 22 17  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.33724216831843

><pIC50 value against TTDC00159>
5.33724216831843

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3542    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7667    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9375    0.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 16  2  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 14  1  0     0  0
 17 21  1  0     0  0
 18  2  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
 13  5  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3542    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7667    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9375    0.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3542   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 18  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  7  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
  5 14  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.42021640338319

><pIC50 value against TTDC00159>
7.48148606012211

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.3000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4375   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 16  1  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.93554201077308

><pIC50 value against TTDC00159>
7.18045606445813

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6667   -1.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9 10  1  0     0  0
 10 14  2  0     0  0
 11  2  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14 18  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 23  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
 27 31  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.10292299679058

><pIC50 value against TTDC00159>
5.10292299679058

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5101   -8.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -9.2706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -8.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -9.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528  -10.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -8.3933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -8.0958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -9.5237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -9.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -9.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -8.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421  -10.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551  -11.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899  -12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113  -12.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969  -11.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595  -10.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477  -13.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  2  0  0  0  0 
  6  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDC00159>
6.56863623584101

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.1644   -0.6316    0.0000 N   0  0
    5.0194   -0.5980    0.0000 C   0  0
    6.1816   -1.2675    0.0000 N   0  0
    1.4444   -3.5035    0.0000 C   0  0
    3.5919   -2.2276    0.0000 N   0  0
    2.8719   -0.2064    0.0000 C   0  0
    2.1644   -3.0318    0.0000 N   0  0
    0.7453   -2.2612    0.0000 N   0  0
    5.3605   -1.3517    0.0000 C   0  0
    0.7243   -0.6485    0.0000 C   0  0
    3.5919   -3.0992    0.0000 C   0  0
    1.4317   -0.2190    0.0000 C   0  0  2  0  0  0
    3.5793   -0.6106    0.0000 C   0  0  2  0  0  0
    6.3458   -0.4590    0.0000 C   0  0
    5.6468   -0.0632    0.0000 C   0  0
    0.7453   -3.0824    0.0000 C   0  0  2  0  0  0
    0.7243   -1.4528    0.0000 C   0  0
    4.2993   -0.1937    0.0000 C   0  0
    2.8929   -3.5035    0.0000 C   0  0  2  0  0  0
    1.4444   -4.3246    0.0000 O   0  0
    0.0042   -0.2443    0.0000 O   0  0
    7.1670   -4.3246    0.0000 C   0  0
    6.4469   -4.7415    0.0000 C   0  0
    2.8592    0.6148    0.0000 O   0  0
    4.3204   -3.5035    0.0000 O   0  0
    7.1543   -3.5161    0.0000 O   0  0
    6.4469   -5.5331    0.0000 O   0  0
    6.7374   -1.8865    0.0000 O   0  0
    1.4317    0.5937    0.0000 C   0  0  2  0  0  0
    0.0169   -1.8360    0.0000 C   0  0
    7.0743   -0.0632    0.0000 C   0  0
    5.6468    0.7790    0.0000 C   0  0
    0.0169   -3.5035    0.0000 C   0  0
    2.8719   -4.3246    0.0000 C   0  0
    5.7479   -4.3246    0.0000 C   0  0
    7.8618   -4.7289    0.0000 C   0  0
    0.7117    0.9980    0.0000 C   0  0
    2.1349    1.0190    0.0000 C   0  0
    6.7374   -2.7076    0.0000 C   0  0
    3.5919   -4.7415    0.0000 C   0  0
    5.0194   -4.7415    0.0000 C   0  0
   -0.6822   -2.2612    0.0000 C   0  0
    4.3204   -4.3246    0.0000 C   0  0
    7.0743    0.7790    0.0000 C   0  0
    6.3458    1.1959    0.0000 C   0  0
    0.7117    1.8401    0.0000 C   0  0
   -0.6822   -3.0824    0.0000 C   0  0
    2.1169    0.2405    0.0000 H   0  0
    3.6364    0.2124    0.0000 H   0  0
    0.7379   -3.9074    0.0000 H   0  0
    3.5706   -3.9740    0.0000 H   0  0
    1.4184    1.4186    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 23  1  0
 23 35  1  0
 24  6  2  0
 25 11  2  0
 26 22  2  0
 27 23  2  0
 28  3  1  0
 12 29  1  6
 30  8  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 22  1  0
 37 29  1  0
 29 38  1  6
 39 28  1  0
 40 34  1  0
 41 43  1  0
 42 30  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 37  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 29 52  1  1
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

          11280715092D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    7.6875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1250   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.59859945921846

><pIC50 value against TTDC00159>
6.59859945921846

$$$$

  CDK    9/16/09,9:55

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.4696   -8.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2528   -9.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435  -10.1014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5873   -9.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2945   -8.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5324  -10.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8202   -9.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5259  -10.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1015   -9.2232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363   -8.9255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4080  -10.3548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2981   -9.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3881  -10.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6015  -10.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0524   -9.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5248  -11.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1158  -12.4452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654  -13.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4166  -12.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3310  -11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  2  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  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 17  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDC00159>
6.34678748622466

$$$$

          05080814032D 1   1.00000     0.00000     0

 43 46  0     1  0            999 V2000
   14.0189   -1.8928    0.0000 C   0  0  3  0  0  0           0  0  0
   13.1952   -1.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2002   -1.0870    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9948   -0.8984    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9917   -0.0761    0.0000 C   0  0  1  0  0  0           0  0  0
   14.1803    0.1066    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9908    0.9044    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1867   -0.0823    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1941   -0.9040    0.0000 C   0  0  1  0  0  0           0  0  0
   13.0062   -1.0803    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6817   -2.5395    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5025    1.5525    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6354    0.4409    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6436   -1.4093    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3563    0.0382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0655    0.4611    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7864    0.0584    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4956    0.4813    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2165    0.0786    0.0000 S   0  0  0  0  0  0           0  0  0
   19.9257    0.5016    0.0000 S   0  0  0  0  0  0           0  0  0
   20.6466    0.0988    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6534   -0.7274    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3735   -1.1300    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0836   -0.7070    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0693    0.1228    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3487    0.5218    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4679   -1.2992    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6291    1.5889    0.0000 H   0  0  0  0  0  0           0  0  0
   13.5999   -2.6024    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8427   -1.8892    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9797    0.1057    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2203    0.8716    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5662    1.3372    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9214    0.8590    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1770    0.0979    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3854    0.1376    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7635   -0.8683    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0382   -1.2629    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3372   -0.8312    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6123   -1.2251    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5910   -2.0515    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3006   -2.4823    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0224   -2.0858    0.0000 C   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 16 17  1  0     0  0
  8 36  2  0     0  0
  7 32  1  0     0  0
 27 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 31  8  1  0     0  0
 38 39  2  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  8  9  1  0     0  0
 40 41  2  0     0  0
 19 20  1  0     0  0
 41 42  1  0     0  0
  9 10  1  0     0  0
 42 43  2  0     0  0
 43 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.20760831050175

><pIC50 value against TTDC00159>
8.49485002168009

$$$$

  CDK    9/16/09,9:19

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.9586    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    1.4453    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -2.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   -2.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.0333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.0296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.4415    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -2.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 13  1  0  0  0  0 
 20 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 22 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  1  8  1  0  0  0  0 
 32 34  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDC00159>
8.39794000867204

$$$$

          11280715372D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9958   -0.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 11  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.35359627377693

><pIC50 value against TTDC00159>
6.35359627377693

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
  4 13  1  6     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07572071393812

><pIC50 value against TTDC00159>
7.07572071393812

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    6.7167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -1.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  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  1  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 11  2  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.76955107862173

><pIC50 value against TTDC00159>
5.76955107862173

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -4.8458   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6583   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4458   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9167   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 17  2  0     0  0
 12  1  1  0     0  0
 13 25  1  0     0  0
 14 24  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
 26 16  2  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 26  1  0     0  0
  4  5  1  0     0  0
 20 27  2  0     0  0
 19 29  2  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.18045606445813

><pIC50 value against TTDC00159>
7.18045606445813

$$$$

  CDK    9/16/09,9:55

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.8833    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6666    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3566    2.2521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9998    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7072    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2357    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406    1.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5177    3.1295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6512    3.4268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    1.9991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7097    2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7095    1.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4243    2.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4238    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4236    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7056   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4205   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1375   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1346   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 13 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05060999335509

><pIC50 value against TTDC00159>
6.29242982390206

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -0.6083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -0.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1042   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 18  2  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDC00159>
5.60205999132796

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.9125   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3250   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7208   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 18  2  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 26  1  0     0  0
 17 25  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 14  1  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
  4  2  1  0     0  0
  9 14  2  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDC00159>
7.85387196432176

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 29  2  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 23 21  2  0     0  0
 22 16  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDC00159>
5.11350927482752

$$$$

  SciTegic10121214052D

 50 52  0  0  1  0            999 V2000
    0.1119    0.3687    0.0000 C   0  0
    0.1160   -0.4641    0.0000 N   0  0
    1.5414    0.3936    0.0000 N   0  0
    5.8340   -0.3895    0.0000 N   0  3
    0.8370   -1.6947    0.0000 C   0  0
    0.8204    0.7914    0.0000 C   0  0  1  0  0  0
    2.9750   -0.4268    0.0000 N   0  0
    2.2541    0.8162    0.0000 C   0  0
    1.5455   -1.2845    0.0000 N   0  0
    2.9750   -1.2472    0.0000 C   0  0
    0.1160   -1.2845    0.0000 C   0  0  1  0  0  0
    2.9708    0.4060    0.0000 C   0  0  2  0  0  0
    5.1088    0.8411    0.0000 C   0  0
    5.8340    0.4309    0.0000 C   0  0
    4.4045    0.4185    0.0000 C   0  0
    3.6835    0.8287    0.0000 C   0  0
    2.2541   -1.6450    0.0000 C   0  0  2  0  0  0
    5.1255   -0.7997    0.0000 O   0  5
   -0.6091    0.7789    0.0000 O   0  0
    6.5549   -0.7873    0.0000 O   0  0
    0.8370   -2.5275    0.0000 O   0  0
    2.2375    1.6366    0.0000 O   0  0
    3.6835   -1.6698    0.0000 O   0  0
    4.4045   -0.4019    0.0000 O   0  0
    0.8080    1.6242    0.0000 C   0  0  2  0  0  0
    5.8091   -3.7457    0.0000 O   0  0
   -0.6049   -0.0539    0.0000 C   0  0
    5.8174   -2.9253    0.0000 C   0  0
    5.0882    1.6615    0.0000 C   0  0
    6.5383    0.8659    0.0000 C   0  0
   -0.6049   -1.6947    0.0000 C   0  0
    2.2375   -2.4778    0.0000 C   0  0
    6.5383   -2.5151    0.0000 C   0  0
    5.1006   -2.5151    0.0000 C   0  0
    0.0870    2.0220    0.0000 C   0  0
    1.5082    2.0344    0.0000 C   0  0
    2.9502   -2.8880    0.0000 C   0  0
   -1.3134   -0.4641    0.0000 C   0  0
    4.3879   -2.9004    0.0000 C   0  0
    3.6711   -2.4902    0.0000 C   0  0
    5.7967    2.0841    0.0000 C   0  0
    6.5301    1.6863    0.0000 C   0  0
    7.2469   -2.9377    0.0000 C   0  0
   -1.3134   -1.2845    0.0000 C   0  0
    0.0788    2.8424    0.0000 C   0  0
    0.1302    1.2433    0.0000 H   0  0
    0.1160   -2.1095    0.0000 H   0  0
    3.0189    1.2296    0.0000 H   0  0
    2.7874   -2.2745    0.0000 H   0  0
    0.7974    2.4491    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4 14  1  0
  5 11  1  0
  6  1  1  0
  7 12  1  0
  8  3  1  0
  9  5  1  0
 10  7  1  0
 11  2  1  0
 12  8  1  0
 13 15  1  0
 14 13  2  0
 15 16  1  0
 12 16  1  6
 17  9  1  0
 18  4  1  0
 19  1  2  0
 20  4  2  0
 21  5  2  0
 22  8  2  0
 23 10  2  0
 24 15  2  0
  6 25  1  6
 26 28  2  0
 27  2  1  0
 28 34  1  0
 29 13  1  0
 30 14  1  0
 11 31  1  1
 17 32  1  6
 33 28  1  0
 34 39  1  0
 35 25  1  0
 25 36  1  6
 37 32  1  0
 38 27  1  0
 39 40  1  0
 40 37  1  0
 41 29  2  0
 42 41  1  0
 43 33  1  0
 44 38  1  0
 45 35  1  0
 44 31  1  0
 10 17  1  0
 30 42  2  0
  6 46  1  1
 11 47  1  6
 12 48  1  1
 17 49  1  1
 25 50  1  1
M  CHG  2   4   1  18  -1
M  END

><pIC50 value against TTDS00095>
7.04095860767891

><pIC50 value against TTDC00159>
7.04095860767891

$$$$

  SciTegic04151115542D

 26 27  0  0  0  0            999 V2000
    5.8319   -0.5916    0.0000 C   0  0
    5.8307   -1.4190    0.0000 C   0  0
    6.5456   -1.8319    0.0000 C   0  0
    7.2620   -1.4185    0.0000 C   0  0
    6.5438   -0.1789    0.0000 C   0  0
    6.5413    0.6461    0.0000 O   0  0
    5.8256    1.0565    0.0000 C   0  0
    5.8231    1.8815    0.0000 C   0  0
    6.5364    2.2961    0.0000 C   0  0
    7.2521    1.8858    0.0000 C   0  0
    7.9653    2.3004    0.0000 C   0  0
    8.6810    1.8900    0.0000 O   0  0
    8.6835    1.0650    0.0000 C   0  0
    7.9702    0.6504    0.0000 C   0  0
    7.9727   -0.1746    0.0000 N   0  0
    7.2545    1.0608    0.0000 O   0  0
    7.2595   -0.5892    0.0000 C   0  0
    9.3992    0.6547    0.0000 C   0  0
   10.1124    1.0693    0.0000 C   0  0
   10.8281    0.6589    0.0000 C   0  0
   11.5413    1.0736    0.0000 C   0  0
   12.2570    0.6632    0.0000 C   0  0
   12.9703    1.0778    0.0000 C   0  0
   13.6860    0.6675    0.0000 N   0  0
   12.9678    1.9028    0.0000 O   0  0
   14.3992    1.0821    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  5  6  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  6  7  1  0
 14 16  2  0
  3  4  2  0
 15 17  1  0
  7  8  1  0
 13 18  1  0
  4 17  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 17  5  2  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  5  1  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
6.02273378757271

><pIC50 value against TTDC00159>
5.58838029403677

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0  2  0  0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  1
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.14146280243036

><pIC50 value against TTDC00159>
6.92811799269387

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    6.5115   -2.5565    0.0000 C   0  0
    6.2484   -3.3407    0.0000 C   0  0
    6.9103   -3.8334    0.0000 N   0  0
    7.5842   -3.3540    0.0000 C   0  0
    7.3343   -2.5682    0.0000 C   0  0
    6.1073   -1.8371    0.0000 C   0  0
    5.2824   -1.8264    0.0000 C   0  0
    4.8792   -1.1066    0.0000 C   0  0
    5.2999   -0.3977    0.0000 O   0  0
    4.0533   -1.0960    0.0000 C   0  0
    8.3182   -3.7295    0.0000 C   0  0
    9.0108   -3.2814    0.0000 C   0  0
    9.7453   -3.6571    0.0000 C   0  0
    9.7904   -4.4816    0.0000 O   0  0
   10.4412   -3.2095    0.0000 N   0  0
   11.1747   -3.5873    0.0000 O   0  0
    6.9016   -4.6583    0.0000 C   0  0
    3.6525   -0.3762    0.0000 C   0  0
    2.8274   -0.3653    0.0000 C   0  0
    2.4044   -1.0757    0.0000 C   0  0
    2.8125   -1.7988    0.0000 C   0  0
    3.6364   -1.8062    0.0000 C   0  0
    4.0753    0.3322    0.0000 Cl  0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDC00159>
7.30102999566398

$$$$

  SciTegic02021212262D

 26 27  0  0  0  0            999 V2000
    3.6283    1.4687    0.0000 C   0  0
    2.9138    1.0562    0.0000 C   0  0
    2.1993    1.4687    0.0000 C   0  0
    3.6283    2.2937    0.0000 O   0  0
    4.3428    1.0562    0.0000 N   0  0
    4.9261    1.6396    0.0000 O   0  0
   -1.2136    0.6437    0.0000 C   0  0
   -0.7287    1.3112    0.0000 N   0  0
    0.0559    1.0562    0.0000 C   0  0
    0.0559    0.2312    0.0000 C   0  0
   -0.7287   -0.0237    0.0000 N   0  0
    0.7704    1.4687    0.0000 C   0  0
    1.4849    1.0562    0.0000 C   0  0
    1.4849    0.2312    0.0000 C   0  0
    0.7704   -0.1813    0.0000 C   0  0
   -2.0386    0.6437    0.0000 C   0  0
   -2.4511    1.3582    0.0000 C   0  0
   -3.2761    1.3582    0.0000 C   0  0
   -3.6886    2.0727    0.0000 C   0  0
   -4.5136    2.0727    0.0000 C   0  0
   -4.9261    2.7872    0.0000 C   0  0
   -0.9836   -0.8083    0.0000 C   0  0
   -1.7906   -0.9798    0.0000 C   0  0
   -2.0041   -1.7767    0.0000 N   0  0
   -2.8010   -1.9903    0.0000 C   0  0
   -3.0145   -2.7872    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 25 26  1  0
 24 25  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDC00159>
8.20760831050175

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.1708   -1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9333   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5125   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6708   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 18  1  0     0  0
  9 17  2  0     0  0
 10  6  2  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 19  2  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 13  1  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 18 22  2  0     0  0
  9 16  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDC00159>
6

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 10 16  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDC00159>
6.17392519729917

$$$$

  CDK    9/16/09,9:51

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1625  -17.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875  -17.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443  -16.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750  -16.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099  -16.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292  -16.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416  -17.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252  -16.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876  -17.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265  -17.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724  -17.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992  -16.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389  -17.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238  -17.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443  -16.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852  -17.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666  -17.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791  -17.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075  -18.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178  -18.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087  -18.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358  -16.5034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431  -19.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 10 12  2  0  0  0  0 
  3  6  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 11 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
 11 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  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 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  2  0  0  0  0 
 17 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.32605800136591

><pIC50 value against TTDC00159>
5.36552272983927

$$$$

  CDK    9/16/09,9:55

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.0596    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.5978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    0.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    2.7723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    1.3447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.33068311943389

><pIC50 value against TTDC00159>
6.61439372640169

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.1708   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9458   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958   -3.9792    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 13 22  1  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  7  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.58169870868026

><pIC50 value against TTDC00159>
6.58169870868026

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6292    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9875    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 12 11  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDC00159>
6.27572413039921

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    5.2407   -3.9690    0.0000 C   0  0
    4.9776   -4.7532    0.0000 C   0  0
    5.6395   -5.2459    0.0000 N   0  0
    6.3134   -4.7665    0.0000 C   0  0
    6.0635   -3.9807    0.0000 C   0  0
    4.8365   -3.2496    0.0000 C   0  0
    4.0115   -3.2389    0.0000 C   0  0
    3.6084   -2.5191    0.0000 C   0  0
    4.0291   -1.8102    0.0000 O   0  0
    2.7824   -2.5085    0.0000 C   0  0
    7.0473   -5.1420    0.0000 C   0  0
    7.7400   -4.6939    0.0000 C   0  0
    8.4744   -5.0696    0.0000 C   0  0
    8.5195   -5.8941    0.0000 O   0  0
    9.1704   -4.6220    0.0000 N   0  0
    9.9038   -4.9998    0.0000 O   0  0
    5.6307   -6.0708    0.0000 C   0  0
    2.3817   -1.7887    0.0000 C   0  0
    1.5565   -1.7778    0.0000 C   0  0
    1.1335   -2.4882    0.0000 C   0  0
    1.5417   -3.2113    0.0000 C   0  0
    2.3655   -3.2187    0.0000 C   0  0
    1.1536   -1.0578    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDC00159>
6.76955107862173

$$$$

          03140815512D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    9.5458  -25.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2603  -25.4333    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8314  -25.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1169  -25.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6879  -25.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9735  -25.4333    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2590  -25.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5445  -25.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2590  -26.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9735  -24.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6879  -24.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4024  -25.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4024  -24.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6879  -23.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4050  -22.9606    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4053  -22.1364    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6903  -21.7230    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9735  -22.1400    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9766  -22.9628    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8301  -25.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0755  -25.5149    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5234  -26.1280    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9360  -26.8425    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7429  -26.6709    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  4 12  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  8 20  1  0     0  0
 20 21  1  0     0  0
  6 10  1  1     0  0
 12  5  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2518119729938

><pIC50 value against TTDC00159>
6.55284196865778

$$$$

  CDK    6/4/10,11:42

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.1100  -10.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -8.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -9.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752  -10.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213   -9.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090   -9.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -8.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -8.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -9.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0921   -7.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205   -6.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159   -7.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -7.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -7.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -7.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3077   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289   -6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5271   -6.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482   -6.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7755   -6.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   -5.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5707   -5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -9.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477  -10.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671   -9.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -8.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128   -6.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020  -10.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146  -11.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354  -12.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435  -11.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642  -12.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724  -11.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932  -12.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886  -10.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 39  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
  2 19  2  0  0  0  0 
 41 42  1  0  0  0  0 
 12 20  1  0  0  0  0 
 42 43  1  0  0  0  0 
 39 43  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDC00159>
8.30102999566398

$$$$

  SciTegic01091215432D

 27 28  0  0  0  0            999 V2000
    3.5627    1.4416    0.0000 C   0  0
    2.8483    1.0291    0.0000 C   0  0
    2.1338    1.4416    0.0000 C   0  0
    3.5627    2.2666    0.0000 O   0  0
    4.2772    1.0291    0.0000 N   0  0
    4.9917    1.4416    0.0000 O   0  0
   -1.2792    0.6166    0.0000 C   0  0
   -0.7942    1.2840    0.0000 N   0  0
   -0.0096    1.0291    0.0000 C   0  0
   -0.0096    0.2041    0.0000 C   0  0
   -0.7942   -0.0508    0.0000 N   0  0
    0.7048    1.4416    0.0000 C   0  0
    1.4193    1.0291    0.0000 C   0  0
    1.4193    0.2041    0.0000 C   0  0
    0.7048   -0.2084    0.0000 C   0  0
   -1.0492   -0.8355    0.0000 C   0  0
   -1.8562   -1.0070    0.0000 C   0  0
   -2.1111   -1.7916    0.0000 N   0  0
   -2.9181   -1.9631    0.0000 C   0  0
   -3.1316   -2.7600    0.0000 C   0  0
   -3.5014   -1.3798    0.0000 C   0  0
   -2.1042    0.6166    0.0000 C   0  0
   -2.5167    1.3311    0.0000 C   0  0
   -3.3417    1.3311    0.0000 C   0  0
   -3.7542    2.0455    0.0000 C   0  0
   -4.5792    2.0455    0.0000 C   0  0
   -4.9917    2.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 19 21  1  0
 18 19  1  0
 17 18  1  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDC00159>
8.18045606445813

$$$$

  SciTegic01161211233D

 13 14  0  0  0  0            999 V2000
   -4.5140   -5.5584    0.0000 O   0  0
   -3.6890   -5.5548    0.0000 C   0  0
   -3.2754   -6.2689    0.0000 C   0  0
   -2.4511   -6.2657    0.0000 C   0  0
   -2.0408   -5.5488    0.0000 C   0  0
   -2.4608   -4.8338    0.0000 C   0  0
   -3.2838   -4.8405    0.0000 C   0  0
   -1.2205   -5.5445    0.0000 C   0  0
   -0.7318   -6.2092    0.0000 C   0  0
    0.0515   -5.9499    0.0000 C   0  0
    0.0468   -5.1247    0.0000 S   0  0
   -0.7394   -4.8743    0.0000 S   0  0
    0.7217   -6.4310    0.0000 S   0  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  3  4  1  0
  4  5  2  0
  2  3  2  0
  5  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5  8  1  0
  1  2  1  0
 10 13  2  0
M  END

><pIC50 value against TTDS00095>
6.34678748622466

><pIC50 value against TTDC00159>
6.34678748622466

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.9500   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 18  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 19 26  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

  CDK    9/16/09,9:55

 24 26  0  0  0  0  0  0  0  0999 V2000
   14.0196    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8029    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4929    1.9686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1360    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8434    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0833    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3721    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770    1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    2.8458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    3.1432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    1.7156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8458    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9363    1.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7381    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1482    1.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5998    2.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734    0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5883   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679   -0.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3566    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2167   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.22914798835786

><pIC50 value against TTDC00159>
7.22184874961636

$$$$

          11280715372D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 13  2  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.5543957967264

><pIC50 value against TTDC00159>
6.5543957967264

$$$$

  SciTegic06141115222D

 19 19  0  0  0  0            999 V2000
    2.2708   -6.7277    0.0000 C   0  0
    2.2714   -5.9001    0.0000 C   0  0
    2.9887   -5.4817    0.0000 C   0  0
    2.9830   -4.6522    0.0000 C   0  0
    3.7003   -4.2340    0.0000 C   0  0
    3.6986   -3.4023    0.0000 C   0  0
    1.5535   -7.1461    0.0000 O   0  0
    2.9938   -7.1388    0.0000 N   0  0
    4.4158   -2.9840    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2268    0.0000 C   0  0
    5.8573   -4.6363    0.0000 C   0  0
    6.5746   -4.2179    0.0000 C   0  0
    6.5752   -3.3901    0.0000 C   0  0
    5.8522   -2.9791    0.0000 C   0  0
    2.9960   -7.9709    0.0000 O   0  0
    4.4133   -2.1582    0.0000 O   0  5
    7.2945   -4.6318    0.0000 O   0  0
    8.0129   -4.2153    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
 13 18  1  0
  2  3  2  0
 18 19  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.26760624017703

><pIC50 value against TTDC00159>
5.26760624017703

$$$$

  SciTegic06141115222D

 18 18  0  0  0  0            999 V2000
    2.2703   -6.7290    0.0000 C   0  0
    2.2708   -5.9010    0.0000 C   0  0
    2.9883   -5.4826    0.0000 C   0  0
    2.9826   -4.6529    0.0000 C   0  0
    3.7001   -4.2343    0.0000 C   0  0
    3.6983   -3.4024    0.0000 C   0  0
    1.5528   -7.1475    0.0000 O   0  0
    2.9936   -7.1403    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1351   -3.3974    0.0000 C   0  0
    5.1409   -4.2271    0.0000 C   0  0
    5.8579   -4.6367    0.0000 C   0  0
    6.5754   -4.2183    0.0000 C   0  0
    6.5760   -3.3901    0.0000 C   0  0
    5.8527   -2.9789    0.0000 C   0  0
    2.9958   -7.9727    0.0000 O   0  0
    7.2916   -4.6298    0.0000 Cl  0  0
    4.4133   -2.1579    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
 13 17  1  0
  2  3  1  0
  9 18  1  0
M  CHG  2   9   1  18  -1
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDC00159>
5.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    1.0125   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11  7  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43297363384094

><pIC50 value against TTDC00159>
6.43297363384094

$$$$

          11280715092D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.8292   -0.5500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5417   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6750    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 14  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 18  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21  5  2  0     0  0
 22  5  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 25 24  2  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76447155309245

><pIC50 value against TTDC00159>
6.76447155309245

$$$$

  SciTegic01091215432D

 26 27  0  0  0  0            999 V2000
    3.3565    1.6883    0.0000 C   0  0
    2.6420    1.2758    0.0000 C   0  0
    1.9275    1.6883    0.0000 C   0  0
    3.3565    2.5133    0.0000 O   0  0
    4.0710    1.2758    0.0000 N   0  0
   -1.4854    0.8633    0.0000 C   0  0
   -1.0005    1.5308    0.0000 N   0  0
   -0.2159    1.2758    0.0000 C   0  0
   -0.2159    0.4508    0.0000 C   0  0
   -1.0005    0.1959    0.0000 N   0  0
    0.4986    1.6883    0.0000 C   0  0
    1.2131    1.2758    0.0000 C   0  0
    1.2131    0.4508    0.0000 C   0  0
    0.4986    0.0383    0.0000 C   0  0
   -2.3104    0.8633    0.0000 C   0  0
   -2.7229    1.5778    0.0000 C   0  0
   -3.5479    1.5778    0.0000 C   0  0
   -3.9604    2.2923    0.0000 C   0  0
   -4.7854    2.2923    0.0000 C   0  0
   -1.2554   -0.5887    0.0000 C   0  0
   -2.0624   -0.7603    0.0000 C   0  0
   -2.3173   -1.5449    0.0000 N   0  0
   -3.1243   -1.7164    0.0000 C   0  0
   -3.3378   -2.5133    0.0000 C   0  0
   -3.7077   -1.1331    0.0000 C   0  0
    4.7854    1.6883    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8 11  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 15  1  0
 20 21  1  0
 23 24  1  0
 23 25  1  0
 22 23  1  0
 21 22  1  0
 10 20  1  0
  3 12  1  0
  5 26  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDC00159>
8.44369749923271

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   19.3958  -26.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1103  -26.1417    0.0000 S   0  0  0  0  0  0           0  0  0
   18.6814  -26.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9669  -26.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5379  -26.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8235  -26.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   15.1090  -26.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3945  -26.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1090  -27.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8235  -25.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5379  -24.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2524  -26.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2524  -25.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5379  -24.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2550  -23.6689    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2553  -22.8447    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5403  -22.4314    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8235  -22.8483    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8266  -23.6712    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5392  -21.6064    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.6801  -26.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9255  -26.2232    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3734  -26.8363    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7860  -27.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5929  -27.3792    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  4 12  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 17 20  1  0     0  0
  6 10  1  1     0  0
  8 21  1  0     0  0
 21 22  1  0     0  0
 12  5  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.84466396253494

><pIC50 value against TTDC00159>
6.18708664335714

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
   11.0293  -16.5509    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2047  -16.5509    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2109  -15.7441    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0065  -15.5553    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0033  -14.7320    0.0000 C   0  0  1  0  0  0           0  0  0
   11.1909  -14.5491    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0012  -13.7503    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1949  -14.7382    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2024  -15.5609    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0155  -15.7374    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6906  -17.1984    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5135  -13.1015    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6478  -14.2144    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6560  -16.0668    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3695  -14.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0796  -14.1942    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8013  -14.5974    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5114  -14.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2331  -14.5772    0.0000 S   0  0  0  0  0  0           0  0  0
   16.9432  -14.1537    0.0000 S   0  0  0  0  0  0           0  0  0
   17.6650  -14.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6718  -15.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3927  -15.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1037  -15.3637    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0893  -14.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3679  -14.1334    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4753  -15.9566    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6391  -13.0650    0.0000 H   0  0  0  0  0  0           0  0  0
   10.6098  -17.2613    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8541  -16.5473    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9889  -14.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2298  -13.7832    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5749  -13.3170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9293  -13.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1852  -14.5578    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3927  -14.5180    0.0000 O   0  0  0  0  0  0           0  0  0
  7 32  1  0     0  0
 17 18  1  0     0  0
 31  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 16 17  1  0     0  0
  8 36  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.0268721464003

><pIC50 value against TTDC00159>
8.2839966563652

$$$$

          11290715562D 1   1.00000     0.00000     0

 39 38  0     0  0            999 V2000
    7.5498   -2.5596    0.0000 I   0  5  0  0  0  0           0  0  0
   -4.6274   -2.7472    0.0000 Cl  0  5  0  0  0  0           0  0  0
   -3.3991    1.3757    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4002    0.5480    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6850    0.1349    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.9682    0.5484    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9710    1.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6868    1.7887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2590    1.7926    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5461    1.3840    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1668    1.7967    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8797    1.3882    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5925    1.8009    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3054    1.3924    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0183    1.8051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7312    1.3965    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4440    1.8092    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1569    1.4007    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8698    1.8135    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5827    1.4049    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5845    0.5795    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8673    0.1686    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8687   -0.6560    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5851   -1.0681    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3013   -0.6493    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2963    0.1740    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6852   -0.6906    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4002   -1.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4004   -1.9285    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6856   -2.3414    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9706   -1.9289    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2560   -2.3418    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1546   -1.0700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1560   -1.8954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4418   -2.3093    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7263   -1.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0122   -2.3118    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5410   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1734   -2.3419    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
  5 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 38  1  0     0  0
  8  3  1  0     0  0
 23 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 17 18  1  0     0  0
 35 36  1  0     0  0
  7  9  1  0     0  0
 36 37  2  0     0  0
 38 39  2  0     0  0
M  CHG  4   1  -1   2  -1   5   1  21   1
M  END

><pIC50 value against TTDS00095>
5.72584215073632

><pIC50 value against TTDC00159>
6.26760624017703

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.6711    0.5925    0.0000 C   0  0
    0.1036    0.1326    0.0000 C   0  0
    0.1160   -0.7003    0.0000 N   0  0
    2.9626    0.1823    0.0000 C   0  0  2  0  0  0
    3.6587    1.4129    0.0000 C   0  0
    4.3921    0.1823    0.0000 C   0  0
    1.5331    0.1574    0.0000 N   0  0
    2.9626   -0.6506    0.0000 N   0  0
    2.2416    0.5676    0.0000 C   0  0
    5.1006    0.6049    0.0000 N   0  0
    0.8246   -1.9309    0.0000 C   0  0
    4.3796    1.8355    0.0000 C   0  0
    0.8121    0.5552    0.0000 C   0  0  1  0  0  0
    1.5455   -1.5207    0.0000 N   0  0
    2.9626   -1.4709    0.0000 C   0  0
    5.1006    1.4377    0.0000 C   0  0
    0.1160   -1.5207    0.0000 C   0  0  1  0  0  0
    2.2416   -1.8811    0.0000 C   0  0  2  0  0  0
   -0.6173    0.5428    0.0000 O   0  0
    2.9502    1.8355    0.0000 O   0  0
    2.2292    1.4004    0.0000 O   0  0
    0.8246   -2.7637    0.0000 O   0  0
    3.6711   -1.8936    0.0000 O   0  0
    0.7997    1.3880    0.0000 C   0  0  2  0  0  0
    5.7967   -3.9819    0.0000 O   0  0
   -0.6173   -0.2776    0.0000 C   0  0
    5.8091   -3.1615    0.0000 C   0  0
    5.8215    0.1947    0.0000 C   0  0
    4.3672    2.6559    0.0000 C   0  0
    5.8091    1.8355    0.0000 C   0  0
   -0.6173   -1.9309    0.0000 C   0  0
    2.2292   -2.7140    0.0000 C   0  0
    6.5301   -2.7513    0.0000 C   0  0
    5.1006   -2.7388    0.0000 C   0  0
    0.0788    1.7858    0.0000 C   0  0
    1.5082    1.8106    0.0000 C   0  0
    6.5301    0.6173    0.0000 C   0  0
    2.9502   -3.1242    0.0000 C   0  0
   -1.3134   -0.7003    0.0000 C   0  0
    4.3796   -3.1490    0.0000 C   0  0
    5.0882    3.0785    0.0000 C   0  0
    3.6711   -2.7264    0.0000 C   0  0
    5.7967    2.6559    0.0000 C   0  0
    7.2386   -3.1739    0.0000 C   0  0
   -1.3134   -1.5207    0.0000 C   0  0
    0.0663    2.6186    0.0000 C   0  0
    3.7503    0.0057    0.0000 H   0  0
    1.3182    1.3127    0.0000 H   0  0
   -0.1096   -2.4700    0.0000 H   0  0
    2.8114   -2.5810    0.0000 H   0  0
    0.5884    2.2811    0.0000 H   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  6
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 12 16  2  0
 41 43  1  0
 11 17  1  0
 45 31  1  0
  4 47  1  1
 13 48  1  1
 17 49  1  6
 18 50  1  1
 24 51  1  1
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDC00159>
6.48148606012211

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    1.0234    0.2237    0.0000 N   0  0
    3.8695    0.2569    0.0000 C   0  0
    5.0254   -0.4144    0.0000 N   0  0
    0.3025   -2.6391    0.0000 C   0  0
    2.4485   -1.3671    0.0000 N   0  0
    1.7318    0.6421    0.0000 C   0  0
    1.0234   -2.1667    0.0000 N   0  0
   -0.3978   -1.3962    0.0000 N   0  0
    4.2051   -0.4971    0.0000 C   0  0
   -0.4184    0.2071    0.0000 C   0  0
    2.4485   -2.2289    0.0000 C   0  0
    0.2901    0.6297    0.0000 C   0  0  2  0  0  0
    2.4278    0.2444    0.0000 C   0  0  2  0  0  0
    5.1953    0.3936    0.0000 C   0  0
    4.4910    0.7954    0.0000 C   0  0
    4.8887   -4.7105    0.0000 O   0  0
   -0.3978   -2.2165    0.0000 C   0  0  2  0  0  0
    5.2947   -3.8695    0.0000 C   0  0
   -0.4184   -0.5966    0.0000 C   0  0
    3.1486    0.6587    0.0000 C   0  0
    1.7442   -2.6391    0.0000 C   0  0  2  0  0  0
    5.6965   -4.7105    0.0000 C   0  0
    0.3025   -3.4594    0.0000 O   0  0
   -1.1311    0.6172    0.0000 O   0  0
    1.7152    1.4624    0.0000 O   0  0
    3.1693   -2.6391    0.0000 O   0  0
    5.5805   -1.0316    0.0000 O   0  0
    0.2901    1.4500    0.0000 C   0  0  2  0  0  0
   -1.1144   -0.9819    0.0000 C   0  0
    6.0156   -3.4594    0.0000 C   0  0
    4.5904   -3.4594    0.0000 C   0  0
    5.9161    0.7954    0.0000 C   0  0
    4.4910    1.6282    0.0000 C   0  0
   -1.1144   -2.6349    0.0000 C   0  0
    1.7318   -3.4594    0.0000 C   0  0
   -0.4308    1.8519    0.0000 C   0  0
    0.9943    1.8726    0.0000 C   0  0
    5.5805   -1.8519    0.0000 C   0  0
    3.8695   -3.8695    0.0000 C   0  0
    2.4485   -3.8695    0.0000 C   0  0
   -1.8229   -1.3962    0.0000 C   0  0
    6.7033   -3.8571    0.0000 C   0  0
    3.1693   -3.4594    0.0000 C   0  0
    5.9161    1.6282    0.0000 C   0  0
    5.1953    2.0466    0.0000 C   0  0
   -0.4308    2.6929    0.0000 C   0  0
   -1.8229   -2.2165    0.0000 C   0  0
    0.9736    1.0916    0.0000 H   0  0
    2.4885    1.0671    0.0000 H   0  0
   -0.4038   -3.0415    0.0000 H   0  0
    2.4277   -3.1011    0.0000 H   0  0
    0.2769    2.2749    0.0000 H   0  0
  2 20  1  0
  3  9  1  0
  4 17  1  0
  5 13  1  0
  6  1  1  0
  7 21  1  0
  8 19  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16 18  1  0
 17  8  1  0
 18 31  1  0
 19 10  1  0
 13 20  1  6
 21 11  1  0
 22 18  1  0
 23  4  2  0
 24 10  2  0
 25  6  2  0
 26 11  2  0
 27  3  1  0
 12 28  1  6
 29  8  1  0
 30 18  1  0
 31 39  1  0
 32 14  2  0
 33 15  2  0
 17 34  1  1
 21 35  1  6
 36 28  1  0
 28 37  1  6
 38 27  1  0
 39 43  1  0
 40 35  1  0
 41 29  1  0
 42 30  1  0
 43 40  1  0
 44 45  2  0
 45 33  1  0
 46 36  1  0
 47 41  1  0
 14  3  1  0
  4  7  1  0
 34 47  1  0
 44 32  1  0
 16 22  1  0
 12 48  1  1
 13 49  1  1
 17 50  1  6
 21 51  1  1
 28 52  1  1
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDC00159>
7.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.6375   -2.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3625   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0292   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 14  1  0     0  0
  9  6  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 21  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 23  1  0     0  0
 15 17  2  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   13.3167  -22.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8292  -22.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8292  -23.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417  -22.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417  -23.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1417  -22.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   15.7917  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542  -21.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292  -23.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792  -21.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750  -21.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875  -24.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3792  -21.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875  -22.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292  -21.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042  -21.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792  -20.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5542  -23.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6167  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750  -21.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6167  -22.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542  -22.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6167  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417  -21.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0292  -21.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0250  -20.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1375  -24.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750  -23.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875  -24.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8542  -21.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8542  -20.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5500  -24.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2667  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750  -24.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  6     0  0
  7 13  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 28  2  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 31  2  0     0  0
 34 29  1  0     0  0
  5  4  1  0     0  0
 23 21  2  0     0  0
 34 32  2  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.11747546204512

><pIC50 value against TTDC00159>
6.11747546204512

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.1708   -1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9333   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9333   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.2917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9500   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7 10  2  0     0  0
  8  7  1  0     0  0
  9 11  2  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16  6  1  0     0  0
 17 19  2  0     0  0
 18 20  2  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 14  2  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 16  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 21 18  1  0     0  0
 12  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDC00159>
6

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -1.9208   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2083   -2.2417    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3458   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6333   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.8000   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.7708   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  5 10  1  6     0  0
  4 11  1  1     0  0
 12 21  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
  6 18  1  6     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 26  1  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
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 27 22  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 23  2  0     0  0
 34 32  2  0     0  0
  4  6  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDC00159>
7.29242982390206

$$$$

  CDK    12/20/10,14:45

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.9833  -25.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -28.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -26.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -26.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9833  -29.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542  -27.7792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042  -24.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5917  -24.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2667  -29.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 11  1  0  0  0  0 
 15 13  1  0  0  0  0 
 16  3  2  0  0  0  0 
 17  6  2  0  0  0  0 
 18  5  2  0  0  0  0 
 19  7  2  0  0  0  0 
 20 14  1  0  0  0  0 
 21  8  2  0  0  0  0 
 14 22  1  6  0  0  0 
 23 13  2  0  0  0  0 
 24 22  2  0  0  0  0 
 10 25  1  1  0  0  0 
 12 26  1  6  0  0  0 
  9 27  1  6  0  0  0 
 28 27  1  0  0  0  0 
 29 32  1  0  0  0  0 
 30 24  1  0  0  0  0 
 31 21  1  0  0  0  0 
 32 30  1  0  0  0  0 
 33 25  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 26  1  0  0  0  0 
 36 25  1  0  0  0  0 
  3 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
11.8239087409443

><pIC50 value against TTDC00159>
7.68824613894425

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    1.7169   -4.9790    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4535   -4.6151    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3361   -3.8024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5245   -3.6629    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1467   -4.3904    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1767   -6.5235    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9167   -6.1638    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9740   -5.3411    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1837   -4.9977    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.6485   -7.8339    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4145   -7.4159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4334   -6.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6883   -6.0910    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5057   -6.0606    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1172   -7.3421    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6227   -7.7018    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4756   -8.2590    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5715   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0850   -4.0661    0.0000 H   0  0  0  0  0  0           0  0  0
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 12 19  1  1     0  0
  2 10  1  0     0  0
 19 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
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  7  6  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  7 15  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 16  1  0     0  0
 10 32  2  0     0  0
  3  4  1  0     0  0
  6 33  1  6     0  0
 16 17  1  0     0  0
  6 34  1  0     0  0
 17 14  1  0     0  0
 34 35  1  0     0  0
  8  1  1  0     0  0
 17 36  1  0     0  0
  8  9  2  0     0  0
 17 37  1  0     0  0
 13 18  2  0     0  0
  2 38  1  1     0  0
  4  5  1  0     0  0
 16 39  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDC00159>
7.63827216398241

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4810    0.2489    0.0000 N   0  0
    4.3310    0.2821    0.0000 C   0  0
    5.4885   -0.3900    0.0000 N   0  0
    0.7634   -2.6177    0.0000 C   0  0
    2.1822    0.6679    0.0000 C   0  0
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    0.7467    0.6554    0.0000 C   0  0  2  0  0  0
    2.8915    0.2696    0.0000 C   0  0  1  0  0  0
    5.6545    0.4190    0.0000 C   0  0
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    0.0540   -2.1946    0.0000 C   0  0  2  0  0  0
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    3.6092    0.6845    0.0000 C   0  0
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    2.1697    1.4893    0.0000 S   0  0
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   -0.6803    0.6347    0.0000 O   0  0
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   -0.6803   -0.9583    0.0000 C   0  0
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    4.3310   -3.8581    0.0000 C   0  0
   -1.3690   -1.3732    0.0000 C   0  0
    3.6258   -3.4392    0.0000 C   0  0
    6.3763    1.6553    0.0000 C   0  0
    5.6545    2.0742    0.0000 C   0  0
    7.1977   -3.8581    0.0000 C   0  0
    0.0166    2.7131    0.0000 C   0  0
   -1.3690   -2.1946    0.0000 C   0  0
    1.4256    1.1241    0.0000 H   0  0
    2.9478    1.0927    0.0000 H   0  0
    0.0478   -3.0196    0.0000 H   0  0
    2.8810   -3.0876    0.0000 H   0  0
    0.7282    2.3017    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10  6  2  3
 11 12  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 11  1  0
 13 18  1  6
 19 10  1  0
 20  5  1  0
 10 21  1  0
 22  4  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 46 31  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDC00159>
7.07058107428571

$$$$

          11280715492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    6.1127    0.2811    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4054    0.7010    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6839    0.3010    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9785    0.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2569    0.3271    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5475    0.7510    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8342    0.6812    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0965   -0.5451    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8259    0.3510    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8138   -0.4730    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5192   -0.8993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5047   -1.7193    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7832   -2.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0761   -1.6994    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0921   -0.8732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8059   -0.9696    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 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
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDC00159>
5.0268721464003

$$$$

          05080814032D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    0.8563   -9.8056    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0332   -9.8056    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -9.0003    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8316   -8.8119    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8285   -7.9901    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0176   -7.8076    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8283   -7.0103    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9746   -7.9963    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9672   -8.8175    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1556   -8.9936    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4799  -10.4518    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3396   -6.3627    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4717   -7.4735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4799   -9.3224    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1920   -7.8759    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9008   -7.4533    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6211   -7.8558    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3299   -7.4331    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0502   -7.8356    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7590   -7.4129    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4793   -7.8154    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4861   -8.6409    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2057   -9.0433    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9153   -8.6206    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9010   -7.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1810   -7.3927    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6928   -9.2124    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4668   -6.3263    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4376  -10.5146    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6795   -9.8020    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1821   -7.8085    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0583   -7.0431    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5953   -6.5778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2398   -7.0557    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9843   -7.8163    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7754   -7.7766    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3968   -8.7818    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1215   -9.1762    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8256   -8.7457    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8059   -7.9219    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5089   -7.4915    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2348   -7.8859    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2531   -8.7152    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5493   -9.1418    0.0000 C   0  0  0  0  0  0           0  0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 16 17  1  0     0  0
  8 36  2  0     0  0
  7 32  1  0     0  0
 27 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 31  8  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 39 40  2  0     0  0
  8  9  1  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 41 42  2  0     0  0
  9 10  1  0     0  0
 42 43  1  0     0  0
 20 21  1  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.27572413039921

><pIC50 value against TTDC00159>
8.56863623584101

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -5.0375   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2458   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0583   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3875   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9000   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  8  1  0     0  0
 29 30  1  0     0  0
 30 28  2  0     0  0
  2  5  1  0     0  0
 27 29  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.2839966563652

><pIC50 value against TTDC00159>
7.2839966563652

$$$$

  SciTegic01161211222D

 24 26  0  0  0  0            999 V2000
   -7.8368  -10.1751    0.0000 O   0  0
   -7.8302   -8.9751    0.0000 N   0  0
   -6.5267   -8.2310    0.0000 C   0  0
   -5.4907   -8.8365    0.0000 O   0  0
   -6.5184   -6.7302    0.0000 C   0  0
   -5.2150   -5.9862    0.0000 C   0  0
   -5.2067   -4.4854    0.0000 C   0  0
   -3.9033   -3.7414    0.0000 C   0  0
   -3.8950   -2.2406    0.0000 C   0  0
   -2.5914   -1.4965    0.0000 N   0  0
   -2.5914    0.0000    0.0000 C   0  0
   -3.6307    0.6000    0.0000 O   0  0
   -1.2957    0.7482    0.0000 C   0  0
   -1.2957    2.2447    0.0000 C   0  0
    0.0000    3.0112    0.0000 C   0  0
    1.2957    2.2447    0.0000 C   0  0
    1.2957    0.7482    0.0000 C   0  0
    2.5914    0.0000    0.0000 C   0  0
    2.5914   -1.4965    0.0000 C   0  0
    1.2957   -2.2629    0.0000 C   0  0
    0.0000   -1.4965    0.0000 C   0  0
   -1.2957   -2.2629    0.0000 C   0  0
   -1.2957   -3.4629    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 21 24  2  0
 24 13  1  0
 24 17  1  0
M  END

><pIC50 value against TTDS00095>
8.82390874094432

><pIC50 value against TTDC00159>
6.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    1.1610    1.0270    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8650    1.4221    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7061    2.2096    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9049    2.3073    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5710    1.5742    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2661   -0.5657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4393   -0.1768    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4515    0.6344    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2379    1.0463    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5980    1.0854    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3699   -0.2141    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2891   -1.0646    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1163   -1.3998    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8093   -1.8177    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9839   -1.5628    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0995    0.2305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8518   -0.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    0.2734    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3240   -0.1307    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0566    0.3112    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8055   -0.0886    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5348    0.3594    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2850   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3032   -0.9018    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0582   -1.3077    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7850   -0.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7570   -0.0006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0053    0.4035    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2576    1.5485    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2876    2.1306    0.0000 H   0  0  0  0  0  0           0  0  0
    0.3949   -1.7978    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2807   -1.3893    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0063   -1.7918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0207   -2.6154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7422   -3.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7565   -3.8416    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0495   -4.2668    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3282   -3.8645    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3785   -4.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7922   -2.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0715   -3.0409    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0587   -3.8647    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4620   -2.3177    0.0000 H   0  0  0  0  0  0           0  0  0
    2.6994    0.2666    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6022   -1.4414    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1612   -0.5760    0.0000 N   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 22 23  1  0     0  0
  7  6  1  1     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
  7  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 29  2  0     0  0
  3  4  1  0     0  0
  2 30  1  1     0  0
 13 14  1  0     0  0
 13 31  2  0     0  0
  6 32  1  0     0  0
  8  1  1  0     0  0
 32 33  1  0     0  0
  8  9  2  0     0  0
 33 34  1  0     0  0
 12 15  2  0     0  0
 34 35  1  0     0  0
  4  5  1  0     0  0
 35 36  1  0     0  0
 11 16  1  1     0  0
 36 37  1  0     0  0
  2 10  1  0     0  0
 37 38  1  0     0  0
 16 17  1  0     0  0
 38 39  1  0     0  0
 39 42  1  0     0  0
  5  1  1  0     0  0
 14 40  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 14 43  1  1     0  0
 18 19  1  0     0  0
  2  1  1  0     0  0
 12 45  1  0     0  0
 14 45  1  0     0  0
 44 11  1  0     0  0
 10 44  1  0     0  0
  7 46  1  0     0  0
 46 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.45593195564972

><pIC50 value against TTDC00159>
7.69897000433602

$$$$

          11280715322D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.3542    0.5583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
  4  5  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44733178388781

><pIC50 value against TTDC00159>
6.44733178388781

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 16  2  0     0  0
 10 13  1  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9625   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 40  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 42  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 41  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.52287874528034

><pIC50 value against TTDC00159>
9.52287874528034

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  4  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.2458   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6750   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11 15  2  0     0  0
 12 10  1  0     0  0
 13 22  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21  5  2  0     0  0
 22 24  1  0     0  0
 23  6  2  0     0  0
 24 12  1  0     0  0
 25 26  2  0     0  0
 26 23  1  0     0  0
  7  5  1  0     0  0
 21 25  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.17392519729917

><pIC50 value against TTDC00159>
7.17392519729917

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    5.4425   -4.0020    0.0000 O   0  0
    6.1649   -4.3590    0.0000 C   0  0
    2.6445   -0.7016    0.0000 N   0  0
    5.4965   -0.6767    0.0000 C   0  0
    6.6548   -1.3493    0.0000 N   0  0
    1.9346   -3.5661    0.0000 C   0  0
    5.4965   -4.8074    0.0000 C   0  0
    4.0850   -2.3082    0.0000 N   0  0
    3.3419   -0.2906    0.0000 C   0  0
    2.6445   -3.0929    0.0000 N   0  0
    1.2123   -2.3290    0.0000 N   0  0
    5.8328   -1.4364    0.0000 C   0  0
    1.1998   -0.7224    0.0000 C   0  0
    4.0850   -3.1634    0.0000 C   0  0
    1.9222   -0.2989    0.0000 C   0  0  2  0  0  0
    4.0643   -0.6974    0.0000 C   0  0  2  0  0  0
    6.8250   -0.5355    0.0000 C   0  0
    6.1151   -0.1287    0.0000 C   0  0
    1.2123   -3.1634    0.0000 C   0  0  2  0  0  0
    1.2123   -1.5236    0.0000 C   0  0
    4.7742   -0.2782    0.0000 C   0  0
    3.3627   -3.5661    0.0000 C   0  0  2  0  0  0
    6.9039   -4.7867    0.0000 C   0  0
    1.9222   -4.3881    0.0000 O   0  0
    0.4857   -0.3114    0.0000 O   0  0
    3.3378    0.5438    0.0000 O   0  0
    4.7949   -3.5661    0.0000 O   0  0
    6.9039   -5.5962    0.0000 O   0  0
    7.2111   -1.9595    0.0000 O   0  0
    1.9097    0.5314    0.0000 C   0  0  2  0  0  0
    0.5024   -1.9097    0.0000 C   0  0
    4.7867   -4.3881    0.0000 C   0  0
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    6.1151    0.7057    0.0000 C   0  0
    3.3627   -4.3881    0.0000 C   0  0
    4.0726   -4.8074    0.0000 C   0  0
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   -0.2075   -2.3290    0.0000 C   0  0
    8.3112   -4.7867    0.0000 C   0  0
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   -0.2075   -3.1634    0.0000 C   0  0
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  2  1  1  0
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  5 12  1  0
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 12  4  2  0
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 15  3  1  0
 16  8  1  0
 17 18  1  0
 18  4  1  0
 19  6  1  0
 20 11  1  0
 16 21  1  6
 22 35  1  6
 23  2  1  0
 24  6  2  0
 25 13  2  0
 26  9  2  0
 27 14  2  0
 28 23  2  0
 29  5  1  0
 15 30  1  6
 31 11  1  0
 32  7  1  0
 33 17  2  0
 34 18  2  0
 35 36  1  0
 36 32  1  0
 19 37  1  1
 38 23  1  0
 39 30  1  0
 30 40  1  6
 41 29  1  0
 42 47  1  0
 43 38  1  0
 44 45  2  0
 45 34  1  0
 46 39  1  0
 47 37  1  0
  7  2  1  0
 15 13  1  0
 42 31  1  0
 17  5  1  0
 44 33  1  0
 15 48  1  1
 16 49  1  1
 19 50  1  6
 22 51  1  1
 30 52  1  1
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDC00159>
8.30102999566398

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    6.1865   -2.3190    0.0000 C   0  0
    5.9234   -3.1032    0.0000 C   0  0
    6.5853   -3.5959    0.0000 N   0  0
    7.2592   -3.1165    0.0000 C   0  0
    7.0093   -2.3307    0.0000 C   0  0
    5.7823   -1.5996    0.0000 C   0  0
    4.9574   -1.5889    0.0000 C   0  0
    4.5542   -0.8691    0.0000 C   0  0
    4.9749   -0.1602    0.0000 O   0  0
    3.7283   -0.8585    0.0000 C   0  0
    7.9932   -3.4920    0.0000 C   0  0
    8.6858   -3.0439    0.0000 C   0  0
    9.4203   -3.4196    0.0000 C   0  0
    9.4654   -4.2441    0.0000 O   0  0
   10.1162   -2.9720    0.0000 N   0  0
   10.8497   -3.3498    0.0000 O   0  0
    6.5766   -4.4208    0.0000 C   0  0
    2.4875   -1.5613    0.0000 C   0  0
    3.3114   -1.5687    0.0000 C   0  0
    3.3245   -0.1396    0.0000 C   0  0
    2.0794   -0.8382    0.0000 C   0  0
    2.5028   -0.1285    0.0000 C   0  0
    4.5356   -2.2979    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 20  2  0
  3  4  1  0
 21 18  1  0
  4  5  2  0
 18 19  2  0
 19 10  1  0
  8  9  2  0
 22 20  1  0
  8 10  1  0
  5  1  1  0
 21 22  2  0
  4 11  1  0
  7 23  1  0
M  END

><pIC50 value against TTDS00095>
6.24412514432751

><pIC50 value against TTDC00159>
6.10790539730952

$$$$

  SciTegic01161211222D

 21 22  0  0  0  0            999 V2000
   -3.8934   -9.3059    0.0000 C   0  0
   -3.8954  -10.1297    0.0000 C   0  0
   -3.1824  -10.5410    0.0000 C   0  0
   -2.4631  -10.1294    0.0000 C   0  0
   -2.4686   -9.2982    0.0000 C   0  0
   -3.1810   -8.8908    0.0000 C   0  0
   -1.7564   -8.8837    0.0000 C   0  0
   -1.0418   -9.2972    0.0000 C   0  0
   -0.3288   -8.8822    0.0000 C   0  0
   -0.3288   -8.0567    0.0000 O   0  0
    1.1008   -8.8783    0.0000 C   0  0
    1.8143   -9.2967    0.0000 C   0  0
    2.5266   -8.8779    0.0000 C   0  0
    2.5268   -8.0517    0.0000 C   0  0
    1.8047   -7.6456    0.0000 C   0  0
    1.0958   -8.0584    0.0000 C   0  0
    3.2389   -7.6413    0.0000 C   0  0
    3.2389   -6.8163    0.0000 O   0  0
    0.3871   -9.2922    0.0000 N   0  0
    3.9537   -8.0533    0.0000 N   0  0
    4.6703   -7.6446    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
  1  2  2  0
  2  3  1  0
 17 20  1  0
  9 19  1  0
 19 11  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.9250    0.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1625   -0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1625    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417   -0.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8792   -0.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 16  2  0     0  0
 13 15  1  0     0  0
 14 18  1  0     0  0
 15 14  2  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
  2  4  1  0     0  0
  7 13  2  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDC00159>
5.53760200210104

$$$$

  CDK    6/4/10,11:42

 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.6074  -11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -9.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -9.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424  -10.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -9.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085   -9.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -8.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -8.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -7.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383  -10.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -8.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -7.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -8.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -7.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -7.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -7.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -8.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -8.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -7.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6305   -6.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062  -10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697  -11.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505  -10.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -9.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -7.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155  -11.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028  -12.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821  -12.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740  -12.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533  -12.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299  -11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451  -12.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243  -12.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163  -12.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 39  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
  2 19  2  0  0  0  0 
 41 42  1  0  0  0  0 
 42 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDC00159>
8.34678748622466

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.4958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.6833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7500   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5833   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 21  2  0     0  0
 19 12  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 13  1  0     0  0
 25  4  1  0     0  0
 26  6  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  6  3  1  0     0  0
  5 16  1  0     0  0
 26 28  2  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.27572413039921

><pIC50 value against TTDC00159>
7.27572413039921

$$$$

  CDK    9/16/09,9:51

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.4848  -21.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4848  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7741  -23.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3444  -23.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6337  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -23.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7741  -21.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040  -21.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997  -21.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145  -21.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6252  -21.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3401  -21.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3401  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6252  -23.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933  -23.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634  -23.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486  -22.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486  -21.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634  -21.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784  -21.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6252  -20.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3401  -20.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145  -20.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997  -20.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  2  0  0  0  0 
  8 10  2  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 
  1 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 19 24  2  0  0  0  0 
  8 18  1  0  0  0  0 
 13 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 27 28  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.22914798835786

><pIC50 value against TTDC00159>
6.25963731050576

$$$$

          03140815512D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
    1.1958   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9103   -7.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4814   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2331   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6621   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3765   -7.6042    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0910   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8055   -7.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0910   -8.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3765   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6621   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6621   -5.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9476   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9476   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2331   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4792   -5.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1830   -7.0791    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6512   -5.6555    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5199   -8.0167    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.2787   -7.6839    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8308   -8.2970    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4182   -9.0115    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6113   -8.8398    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
 11 13  1  0     0  0
  1  2  1  0     0  0
  6  7  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
  4 14  1  0     0  0
 15 18  1  0     0  0
  7  9  2  0     0  0
  8 19  1  0     0  0
 19 20  1  0     0  0
  6 10  1  1     0  0
 14  5  1  0     0  0
 10 11  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.39794000867204

><pIC50 value against TTDC00159>
6.65757731917779

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.2539   -2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -4.2197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -5.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -3.3423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.0449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -4.4727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704   -4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -5.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827   -4.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -3.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -5.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538   -7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -6.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  2  0  0  0  0 
  6  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.52724355068279

><pIC50 value against TTDC00159>
6.3767507096021

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    0.5792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 10 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

  CDK    9/16/09,9:59

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.8681   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -9.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -8.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -7.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -8.1126    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403  -11.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405  -11.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550  -12.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743  -10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887  -11.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -9.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032  -10.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322  -10.5912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542  -10.5875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816  -10.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956  -11.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106  -10.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245  -11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -9.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236  -11.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395  -10.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  2  0  0  0  0 
 10 13  1  0  0  0  0 
 24 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDC00159>
6.48148606012211

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.3333   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7250   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542    0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9833   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  8  2  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24  8  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  4  1  0     0  0
 23 27  2  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDC00159>
7.63827216398241

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.5708   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.7208    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -6.1417   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.3417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.5542   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.9917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.0542    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 26  1  0     0  0
 17 14  1  0     0  0
 18 25  1  0     0  0
 19 23  2  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  4  2  1  0     0  0
  9 14  2  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDC00159>
7.85387196432176

$$$$

          11280715322D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9625   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21 34  1  0     0  0
 22  9  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29 27  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 38  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 41  1  0     0  0
 39 33  1  0     0  0
 40 28  1  0     0  0
 41 39  1  0     0  0
 42 31  2  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 45 35  1  0     0  0
 44 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDC00159>
9.69897000433602

$$$$

          01220811372D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    9.5969  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3118  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -19.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -20.0563    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7415  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -19.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415  -18.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415  -21.2963    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1754  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8902  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6051  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3182  -20.0557    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0321  -20.4670    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3175  -19.2319    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7452  -20.0545    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8838  -20.4688    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1699  -20.0576    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1742  -19.2349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4612  -18.8236    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7471  -19.2362    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7505  -20.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4640  -20.4718    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  4  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  2  0     0  0
  3  8  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
  1 17  1  0     0  0
  5  6  1  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  5  9  2  0     0  0
 20 21  2  0     0  0
  6 10  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49349496759513

><pIC50 value against TTDC00159>
5.49349496759513

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9500   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  4 10  1  6     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
  5  6  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.19382002601611

><pIC50 value against TTDC00159>
6.19382002601611

$$$$

  CDK    6/4/10,11:42

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.8022   -2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133   -1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -0.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713   -1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126    1.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080   -0.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4674    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4378    2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2626    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -3.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -1.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -4.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  2  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 39  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.04095860767891

><pIC50 value against TTDC00159>
8.25963731050576

$$$$

  SciTegic10121214202D

 50 53  0  0  0  0            999 V2000
    8.9750   -0.2833    0.0000 C   0  0
    8.9750   -1.1083    0.0000 C   0  0
    9.6870   -1.5167    0.0000 C   0  0
   10.3990   -1.1083    0.0000 C   0  0  1  0  0  0
   10.3990   -0.2833    0.0000 N   0  0
    9.6870    0.1333    0.0000 C   0  0
   10.3917    0.5417    0.0000 C   0  0
   11.1024    0.9605    0.0000 C   0  0  1  0  0  0
    9.6735    0.9478    0.0000 O   0  0
   11.1129   -1.5219    0.0000 C   0  0
   11.1117   -2.3469    0.0000 O   0  0
   11.8280   -1.1104    0.0000 N   0  0
   12.5418   -1.5239    0.0000 C   0  0  2  0  0  0
   13.2569   -1.1125    0.0000 C   0  0
   13.9708   -1.5260    0.0000 O   0  0
   11.8206    0.5544    0.0000 N   0  0
   12.5313    0.9733    0.0000 C   0  0
   13.2494    0.5672    0.0000 C   0  0  1  0  0  0
   12.5239    1.7983    0.0000 O   0  0
   13.2568   -0.2578    0.0000 N   0  0
   13.9919    0.9261    0.0000 C   0  0
   14.6742    0.4624    0.0000 C   0  0
   14.7038   -0.3584    0.0000 C   0  0
   15.4961   -0.5885    0.0000 N   0  0
   15.4540    0.7457    0.0000 C   0  0
   15.9591    0.0938    0.0000 C   0  0
   16.7742    0.2060    0.0000 C   0  0
   17.0854    0.9695    0.0000 C   0  0
   16.5752    1.6215    0.0000 C   0  0
   15.7618    1.5060    0.0000 C   0  0
   12.5407   -2.3489    0.0000 C   0  0
   13.2545   -2.7625    0.0000 C   0  0
   13.9696   -2.3510    0.0000 C   0  0
   14.6835   -2.7646    0.0000 C   0  0
   15.3985   -2.3531    0.0000 C   0  0
   16.1124   -2.7666    0.0000 C   0  0
   16.8275   -2.3552    0.0000 C   0  0
   17.5413   -2.7687    0.0000 C   0  0
   16.1112   -3.5916    0.0000 O   0  0
   11.0951    1.7855    0.0000 C   0  0  1  0  0  0
   15.7758   -1.3646    0.0000 O   0  0
   16.5878   -1.5104    0.0000 C   0  0
   11.8058    2.2044    0.0000 C   0  0
   10.3769    2.1916    0.0000 C   0  0
   10.3696    3.0166    0.0000 C   0  0
   10.3917   -1.9333    0.0000 H   0  0
   11.1559    0.1320    0.0000 H   0  0
   12.0567   -2.4231    0.0000 H   0  0
   12.5933    0.1089    0.0000 H   0  0
   12.1265    1.4287    0.0000 H   0  0
 22 23  2  0
 10 11  2  0
  4  5  1  0
 23 24  1  0
 24 26  1  0
 25 22  1  0
 10 12  1  0
  5  6  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  2  0
 13 31  1  6
 14 20  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  8 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
  1  6  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  7  9  2  0
 36 39  2  0
 17 19  2  0
  8 40  1  1
  2  3  1  0
 24 41  1  0
 18 20  1  0
 41 42  1  0
  4 10  1  0
 40 43  1  6
 18 21  1  1
 40 44  1  0
  4  3  1  0
 44 45  1  0
 21 22  1  0
  4 46  1  6
  8 47  1  1
 13 48  1  1
 18 49  1  1
 40 50  1  1
M  END

><pIC50 value against TTDS00095>
10.397940008672

><pIC50 value against TTDC00159>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  9  3  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.1249387366083

><pIC50 value against TTDC00159>
7.1249387366083

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.5655   -1.0984    0.0000 N   0  0
    5.4129   -1.0818    0.0000 C   0  0
    6.5693   -1.7532    0.0000 N   0  0
    1.8568   -3.9665    0.0000 C   0  0
    3.9954   -2.7023    0.0000 N   0  0
    3.2618   -0.6963    0.0000 C   0  0
    2.5655   -3.4939    0.0000 N   0  0
    1.1357   -2.7272    0.0000 N   0  0
    5.7487   -1.8320    0.0000 C   0  0
    1.1233   -1.1233    0.0000 C   0  0
    3.9954   -3.5603    0.0000 C   0  0
    1.8402   -0.7005    0.0000 C   0  0  2  0  0  0
    3.9831   -1.0984    0.0000 C   0  0  2  0  0  0
    6.7309   -0.9367    0.0000 C   0  0
    6.0222   -0.5264    0.0000 C   0  0
    1.1357   -3.5603    0.0000 C   0  0  2  0  0  0
    1.1357   -1.9190    0.0000 C   0  0
    4.6918   -0.6756    0.0000 C   0  0
    3.2743   -3.9665    0.0000 C   0  0  2  0  0  0
    1.8444   -4.7871    0.0000 O   0  0
    0.4021   -0.7129    0.0000 O   0  0
    3.2494    0.1368    0.0000 O   0  0
    4.7042   -3.9665    0.0000 O   0  0
    6.8179   -5.1849    0.0000 C   0  0
    6.8137   -5.9848    0.0000 O   0  0
    7.1164   -2.3624    0.0000 O   0  0
    1.8278    0.1244    0.0000 C   0  0  2  0  0  0
    6.1216   -4.7871    0.0000 C   0  0
    0.4228   -2.3044    0.0000 C   0  0
    6.1216   -3.9831    0.0000 O   0  0
    7.4521   -0.5264    0.0000 C   0  0
    6.0222    0.3067    0.0000 C   0  0
    0.4228   -3.9458    0.0000 C   0  0
    3.2743   -4.7871    0.0000 C   0  0
    7.5143   -4.7788    0.0000 C   0  0
    1.1066    0.5304    0.0000 C   0  0
    5.4129   -5.2015    0.0000 C   0  0
    2.5407    0.5429    0.0000 C   0  0
    7.1164   -3.1872    0.0000 C   0  0
    3.9831   -5.2015    0.0000 C   0  0
    4.7042   -4.7871    0.0000 C   0  0
   -0.2860   -2.7272    0.0000 C   0  0
    8.2188   -5.1849    0.0000 C   0  0
    6.7309    0.7087    0.0000 C   0  0
    7.4521    0.3067    0.0000 C   0  0
    1.0984    1.3511    0.0000 C   0  0
   -0.2860   -3.5603    0.0000 C   0  0
    2.5157   -0.2270    0.0000 H   0  0
    4.0275   -0.2746    0.0000 H   0  0
    1.1285   -4.3853    0.0000 H   0  0
    3.9640   -4.4192    0.0000 H   0  0
    1.8203    0.9494    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 28  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 37  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 24  1  0
 36 27  1  0
 37 41  1  0
 27 38  1  6
 39 26  1  0
 40 34  1  0
 41 40  1  0
 42 29  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
7.4089353929735

><pIC50 value against TTDC00159>
7.4089353929735

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.8875   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1583   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.4500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3250   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7500   -1.9375    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 18  2  0     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23  7  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 23  2  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
 17 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDC00159>
7.63827216398241

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.6757  -21.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4590  -22.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1490  -23.1100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7923  -22.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997  -21.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -23.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279  -22.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330  -23.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099  -22.2326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4436  -21.9352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161  -23.3630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5022  -23.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926  -23.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947  -23.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8048  -23.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2563  -22.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7300  -24.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2410  -25.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5758  -26.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3972  -26.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8828  -25.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5453  -24.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDC00159>
7.04575749056067

$$$$

  CDK    9/16/09,9:44

 23 24  0  0  0  0  0  0  0  0999 V2000
   14.6572   -6.0224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4822   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0697   -4.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9691   -6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6335   -7.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7896   -6.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148   -4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018   -5.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4422   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226   -3.3778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436   -3.9822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -4.3781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1184   -8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7829   -8.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9630   -8.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6274   -9.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1125  -10.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -10.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7780  -11.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576  -11.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  5  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 19 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDC00159>
6.74472749489669

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDC00159>
6.21467016498923

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.3958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.5250    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.20065945054642

$$$$

          11280715152D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1000   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  6 10  1  6     0  0
  5 11  1  1     0  0
 12 22  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
  4 17  1  0     0  0
  4 18  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 32  1  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 25  2  0     0  0
 34 24  1  0     0  0
 35 33  1  0     0  0
  5  4  1  0     0  0
 29 28  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.18045606445813

><pIC50 value against TTDC00159>
7.18045606445813

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.0208   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417    0.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 19  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 15  2  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 18  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 21  1  0     0  0
 20  4  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  6  8  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.19382002601611

><pIC50 value against TTDC00159>
5.19382002601611

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    0.4667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 13  2  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  8  4  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDC00159>
5.09691001300806

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.7625   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -1.2542    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDC00159>
7.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.0500    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
  6  5  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
    0.7917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5061   -0.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0772   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6373   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0662   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7807   -0.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4952   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2096   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4952   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7807    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0662    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3517   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3517    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0662    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3517    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9241   -0.9667    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.6810   -0.6297    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2331   -1.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8205   -1.9573    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0136   -1.7856    0.0000 C   0  0  0  0  0  0           0  0  0
  6 10  1  1     0  0
 12  5  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
  4 12  1  0     0  0
  7  9  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.70333480973847

><pIC50 value against TTDC00159>
6.01322826573375

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 11  2  0     0  0
 10 13  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 23  2  0     0  0
  3  9  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
9.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -1.8500   -3.6625    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0125   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -2.8375    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.5625   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7125   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 12  2  0     0  0
  7 17  1  0     0  0
  8  2  2  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 13  6  1  0     0  0
M  CHG  2   1   1   4  -1
M  END

><pIC50 value against TTDS00095>
5.80799040734633

><pIC50 value against TTDC00159>
5.80799040734633

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
    3.9200   -1.8768    0.0000 C   0  0
    3.2055   -1.4643    0.0000 C   0  0
    2.4910   -1.8768    0.0000 C   0  0
    3.9200   -2.7018    0.0000 O   0  0
    4.6344   -1.4643    0.0000 N   0  0
   -0.9219   -1.0518    0.0000 C   0  0
   -0.4370   -1.7192    0.0000 N   0  0
    0.3476   -1.4643    0.0000 C   0  0
    0.3476   -0.6393    0.0000 C   0  0
   -0.4370   -0.3843    0.0000 N   0  0
    1.0621   -1.8768    0.0000 C   0  0
    1.7766   -1.4643    0.0000 C   0  0
    1.7766   -0.6393    0.0000 C   0  0
    1.0621   -0.2268    0.0000 C   0  0
   -0.6920    0.4003    0.0000 C   0  0
   -1.4989    0.5718    0.0000 C   0  0
   -1.7124    1.3687    0.0000 N   0  0
   -2.4827    1.6644    0.0000 C   0  0
   -2.4395    2.4882    0.0000 C   0  0
   -1.6426    2.7018    0.0000 C   0  0
   -1.1933    2.0099    0.0000 C   0  0
   -1.7469   -1.0518    0.0000 C   0  0
   -2.1594   -1.7662    0.0000 C   0  0
   -2.9844   -1.7662    0.0000 C   0  0
   -3.3969   -2.4807    0.0000 C   0  0
   -4.2219   -2.4807    0.0000 C   0  0
   -4.6344   -1.7662    0.0000 C   0  0
   -4.2219   -1.0518    0.0000 C   0  0
   -3.3969   -1.0518    0.0000 C   0  0
    4.6344   -0.6393    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8 11  2  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 16 17  1  0
 10 15  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
  6 22  1  0
  3 12  1  0
  5 30  1  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDC00159>
8.07058107428571

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    2.0153  -13.4946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7248  -13.0808    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3015  -13.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5879  -13.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8396  -13.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5533  -13.0808    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2671  -13.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9808  -13.0808    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2671  -14.3182    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5533  -12.2573    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8396  -11.8477    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8396  -11.0241    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1258  -12.2573    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1258  -13.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5879  -11.8477    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2994  -11.4256    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0011  -12.5593    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1684  -11.1372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6904  -13.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4032  -13.0771    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3981  -14.7242    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6878  -14.3128    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1169  -14.3146    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1197  -13.4919    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8330  -13.0826    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5441  -13.4990    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5373  -14.3249    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8234  -14.7264    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
  4 14  1  0     0  0
 15 18  1  0     0  0
  7  9  2  0     0  0
  8 19  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  6 10  1  1     0  0
 23 21  1  0     0  0
 14  5  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 10 11  1  0     0  0
  1  3  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 26 27  2  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDC00159>
7.48148606012211

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.6782    0.5978    0.0000 C   0  0
    0.1038    0.1245    0.0000 C   0  0
    0.1163   -0.6974    0.0000 N   0  0
    2.9559    0.1744    0.0000 C   0  0  2  0  0  0
    3.6658    1.4073    0.0000 C   0  0
    4.4006    0.1826    0.0000 C   0  0
    1.5361    0.1495    0.0000 N   0  0
    2.9683   -0.6601    0.0000 N   0  0
    2.2460    0.5729    0.0000 C   0  0
    5.1105    0.5978    0.0000 N   0  0
    0.8262   -1.9429    0.0000 C   0  0
    4.3881    1.8391    0.0000 C   0  0
    0.8137    0.5604    0.0000 C   0  0  1  0  0  0
    1.5485   -1.5236    0.0000 N   0  0
    2.9683   -1.4863    0.0000 C   0  0
    5.1105    1.4198    0.0000 C   0  0
    0.1163   -1.5236    0.0000 C   0  0  1  0  0  0
    2.2460   -1.8931    0.0000 C   0  0  2  0  0  0
   -0.6185    0.5438    0.0000 O   0  0
    2.9559    1.8266    0.0000 O   0  0
    2.2335    1.4073    0.0000 O   0  0
    0.8262   -2.7649    0.0000 O   0  0
    3.6782   -1.9055    0.0000 O   0  0
    5.8204    0.1868    0.0000 O   0  0
    0.8013    1.3907    0.0000 C   0  0  2  0  0  0
    5.8079   -3.9896    0.0000 O   0  0
   -0.6185   -0.2864    0.0000 C   0  0
    5.8204   -3.1634    0.0000 C   0  0
    4.3757    2.6652    0.0000 C   0  0
    5.8204    1.8391    0.0000 C   0  0
   -0.6185   -1.9429    0.0000 C   0  0
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    6.5427   -2.7649    0.0000 C   0  0
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    1.5112    1.8059    0.0000 C   0  0
    5.8204   -0.6394    0.0000 C   0  0
    2.9559   -3.1302    0.0000 C   0  0
   -1.3160   -0.6974    0.0000 C   0  0
    4.3881   -3.1509    0.0000 C   0  0
    5.0980    3.0762    0.0000 C   0  0
    3.6782   -2.7317    0.0000 C   0  0
    5.8079    2.6652    0.0000 C   0  0
    7.2526   -3.1800    0.0000 C   0  0
   -1.3160   -1.5236    0.0000 C   0  0
    0.0665    2.6154    0.0000 C   0  0
    3.7703    0.0425    0.0000 H   0  0
    1.4930    1.0286    0.0000 H   0  0
    0.1101   -2.3486    0.0000 H   0  0
    2.9176   -2.3722    0.0000 H   0  0
    0.7873    2.2156    0.0000 H   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 24 10  1  0
 13 25  1  6
 26 28  2  0
 27  3  1  0
 28 34  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 28  1  0
 34 40  1  0
 35 25  1  0
 25 36  1  6
 37 24  1  0
 38 32  1  0
 39 27  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 12 16  2  0
 41 43  1  0
 11 17  1  0
 45 31  1  0
  4 47  1  1
 13 48  1  1
 17 49  1  6
 18 50  1  1
 25 51  1  1
M  END

><pIC50 value against TTDS00095>
7.06550154875643

><pIC50 value against TTDC00159>
7.06550154875643

$$$$

  SciTegic10121214052D

 55 59  0  0  1  0            999 V2000
    0.6292    0.4708    0.0000 N   0  0
    3.4917    0.4875    0.0000 C   0  0
    4.6542   -0.1792    0.0000 N   0  0
   -0.0958   -2.4042    0.0000 C   0  0
    2.0667   -1.1417    0.0000 N   0  0
    1.3292    0.8750    0.0000 C   0  0
    0.6292   -1.9375    0.0000 N   0  0
   -0.8083   -1.1625    0.0000 N   0  0
    3.8292   -0.2667    0.0000 C   0  0
   -0.8125    0.4583    0.0000 C   0  0
    2.0667   -2.0042    0.0000 C   0  0
   -0.1083    0.8750    0.0000 C   0  0  2  0  0  0
    2.0417    0.4708    0.0000 C   0  0  2  0  0  0
    4.8250    0.6458    0.0000 C   0  0
    4.1125    1.0458    0.0000 C   0  0
   -0.8083   -2.0042    0.0000 C   0  0  2  0  0  0
   -0.8125   -0.3542    0.0000 C   0  0
    2.7667    0.8958    0.0000 C   0  0
    1.3500   -2.4042    0.0000 C   0  0  2  0  0  0
   -0.0958   -3.2292    0.0000 O   0  0
   -1.5375    0.8583    0.0000 O   0  0
    1.3250    1.7208    0.0000 O   0  0
    2.7792   -2.4042    0.0000 O   0  0
    4.9250   -3.6542    0.0000 C   0  0
    4.9167   -4.4625    0.0000 O   0  0
    5.2125   -0.7917    0.0000 O   0  0
    5.6292   -3.2500    0.0000 C   0  0
   -0.1083    1.7000    0.0000 C   0  0  2  0  0  0
   -1.5208   -0.7417    0.0000 C   0  0
    5.5500    1.0458    0.0000 C   0  0
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   -1.5208   -2.4042    0.0000 C   0  0
    1.3417   -3.2292    0.0000 C   0  0
    4.2125   -3.2292    0.0000 C   0  0
    6.3167   -3.6542    0.0000 C   0  0
    5.6292   -2.4417    0.0000 C   0  0
   -0.8333    2.1083    0.0000 C   0  0
    0.6000    2.1208    0.0000 C   0  0
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    2.0667   -3.6542    0.0000 C   0  0
    3.4917   -3.6542    0.0000 C   0  0
   -2.2333   -1.1625    0.0000 C   0  0
    2.7792   -3.2292    0.0000 C   0  0
    5.5500    1.8958    0.0000 C   0  0
    4.8250    2.2958    0.0000 C   0  0
   -0.8375    2.9333    0.0000 C   0  0
   -2.2333   -2.0042    0.0000 C   0  0
    6.3250   -2.0375    0.0000 C   0  0
    7.0167   -3.2667    0.0000 C   0  0
    7.0250   -2.4542    0.0000 C   0  0
    0.4573    1.5419    0.0000 H   0  0
    2.0993    1.3132    0.0000 H   0  0
   -0.8678   -2.8604    0.0000 H   0  0
    1.9311   -3.1040    0.0000 H   0  0
   -0.2318    2.5730    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 27 24  1  0
 12 28  1  6
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 41  1  0
 35 27  2  0
 36 27  1  0
 37 28  1  0
 28 38  1  6
 39 26  1  0
 40 33  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 31  1  0
 46 37  1  0
 47 42  1  0
 48 36  2  0
 49 35  1  0
 50 48  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 50 49  2  0
 12 51  1  1
 13 52  1  1
 16 53  1  6
 19 54  1  1
 28 55  1  1
M  END

><pIC50 value against TTDS00095>
6.15490195998574

><pIC50 value against TTDC00159>
6.15490195998574

$$$$

  CDK    9/16/09,9:44

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.6159    1.4941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4409    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6959    2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3611    2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9279    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923    0.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483    0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5736    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1813    4.1387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2023    3.5342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    3.1383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0771   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2265   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3708   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5271   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0409   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
  5  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05551732784983

><pIC50 value against TTDC00159>
6.48148606012211

$$$$

          11280715302D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.1208   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5958   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24  8  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  2  5  1  0     0  0
 23 27  2  0     0  0
 30 31  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDC00159>
7.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.0125   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -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  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12  2  1  0     0  0
 13 22  1  0     0  0
 14 23  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
  5  3  1  0     0  0
 21 25  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.33724216831843

><pIC50 value against TTDC00159>
7.33724216831843

$$$$

          11280715322D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.1417    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0625    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1500    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 13  2  0     0  0
 20 12  2  0     0  0
  4  5  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.28819277095881

><pIC50 value against TTDC00159>
6.28819277095881

$$$$

  SciTegic01161211233D

 23 23  0  0  0  0            999 V2000
   14.3867  -17.1870    0.0000 C   0  0
    8.6681  -17.2070    0.0000 C   0  0
    9.3846  -16.7936    0.0000 C   0  0
   10.1006  -17.2034    0.0000 C   0  0
   10.8135  -16.7883    0.0000 N   0  0
   10.1037  -18.0284    0.0000 O   0  0
   11.5295  -17.1981    0.0000 C   0  0
   12.2424  -16.7829    0.0000 C   0  0
   12.9584  -17.1927    0.0000 C   0  0
   13.6714  -16.7775    0.0000 C   0  0
    7.9533  -16.7941    0.0000 C   0  0
   14.3897  -18.0120    0.0000 C   0  0
   15.1057  -18.4218    0.0000 N   0  0
   13.6768  -18.4271    0.0000 O   0  0
   15.1087  -19.2468    0.0000 O   0  0
    7.2388  -17.2065    0.0000 C   0  0
    6.5244  -16.7938    0.0000 C   0  0
    6.5267  -15.9700    0.0000 C   0  0
    5.8131  -15.5574    0.0000 C   0  0
    5.0976  -15.9698    0.0000 C   0  0
    5.1001  -16.7991    0.0000 C   0  0
    5.8142  -17.2079    0.0000 C   0  0
    8.6679  -18.0320    0.0000 C   0  0
  1 12  1  0
  5  7  1  0
 12 13  1  0
 12 14  2  0
  7  8  1  0
 13 15  1  0
  4  5  1  0
 11 16  2  0
  8  9  1  0
 16 17  1  0
  2  3  2  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  1  1  0
 19 20  2  0
  4  3  1  0
 20 21  1  0
  4  6  2  0
 21 22  2  0
 22 17  1  0
 11  2  1  0
  2 23  1  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDC00159>
8.43179827593301

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    5.2407   -3.9690    0.0000 C   0  0
    4.9776   -4.7532    0.0000 C   0  0
    5.6395   -5.2459    0.0000 N   0  0
    6.3134   -4.7665    0.0000 C   0  0
    6.0635   -3.9807    0.0000 C   0  0
    4.8365   -3.2496    0.0000 C   0  0
    4.0115   -3.2389    0.0000 C   0  0
    3.6084   -2.5191    0.0000 C   0  0
    4.0291   -1.8102    0.0000 O   0  0
    2.7824   -2.5085    0.0000 C   0  0
    7.0473   -5.1420    0.0000 C   0  0
    7.7400   -4.6939    0.0000 C   0  0
    8.4744   -5.0696    0.0000 C   0  0
    8.5195   -5.8941    0.0000 O   0  0
    9.1704   -4.6220    0.0000 N   0  0
    9.9038   -4.9998    0.0000 O   0  0
    5.6307   -6.0708    0.0000 C   0  0
    2.3817   -1.7887    0.0000 C   0  0
    1.5565   -1.7778    0.0000 C   0  0
    1.1335   -2.4882    0.0000 C   0  0
    1.5417   -3.2113    0.0000 C   0  0
    2.3655   -3.2187    0.0000 C   0  0
    0.3086   -2.4787    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00095>
5.31875876262441

><pIC50 value against TTDC00159>
6.30102999566398

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    0.1031    0.1318    0.0000 C   0  0
    0.1154   -0.6842    0.0000 N   0  0
    3.6640    0.5894    0.0000 C   0  0
    1.5250    0.1689    0.0000 N   0  0
    2.9592   -0.6471    0.0000 N   0  0
    2.9469    0.1813    0.0000 C   0  0  1  0  0  0
    2.2422    0.5770    0.0000 C   0  0
    0.8326   -1.9206    0.0000 C   0  0
    0.8079    0.5523    0.0000 C   0  0  1  0  0  0
    1.5374   -1.5127    0.0000 N   0  0
    3.6393    1.4178    0.0000 C   0  0
    2.9592   -1.4632    0.0000 C   0  0
    0.1154   -1.5127    0.0000 C   0  0  1  0  0  0
    4.3565    1.8258    0.0000 C   0  0
    4.3812    0.1813    0.0000 C   0  0
    5.0736    0.6141    0.0000 N   0  0
    2.2422   -1.8712    0.0000 C   0  0  2  0  0  0
   -0.6141    0.5399    0.0000 O   0  0
    5.0736    1.4302    0.0000 C   0  0
    2.2175    1.3931    0.0000 O   0  0
    0.8326   -2.7367    0.0000 O   0  0
    3.6640   -1.8835    0.0000 O   0  0
    2.9345    1.8134    0.0000 Cl  0  0
    0.7955    1.3807    0.0000 C   0  0  2  0  0  0
    5.7784   -3.9607    0.0000 O   0  0
   -0.6017   -0.2761    0.0000 C   0  0
    5.7784   -3.1448    0.0000 C   0  0
    4.3441    2.6419    0.0000 C   0  0
   -0.6017   -1.9206    0.0000 C   0  0
    2.2175   -2.6872    0.0000 C   0  0
    5.7784    1.8258    0.0000 C   0  0
    6.4955   -2.7243    0.0000 C   0  0
    5.0736   -2.7243    0.0000 C   0  0
    0.0783    1.7763    0.0000 C   0  0
    1.5003    1.8011    0.0000 C   0  0
    2.9345   -3.1077    0.0000 C   0  0
   -1.3064   -0.6842    0.0000 C   0  0
    4.3565   -3.1201    0.0000 C   0  0
    3.6517   -2.7120    0.0000 C   0  0
    5.0613    3.0622    0.0000 C   0  0
    7.2003   -3.1571    0.0000 C   0  0
   -1.3064   -1.5127    0.0000 C   0  0
    0.0783    2.6048    0.0000 C   0  0
    5.7784    2.6542    0.0000 C   0  0
    3.7613    0.0494    0.0000 H   0  0
    0.1190    1.0063    0.0000 H   0  0
    0.1154   -2.3377    0.0000 H   0  0
    2.7809   -2.4960    0.0000 H   0  0
    0.7816    2.2055    0.0000 H   0  0
  2  1  1  0
  6  3  1  1
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8 13  1  0
  9  1  1  0
 10  8  1  0
 11  3  2  0
 12  5  1  0
 13  2  1  0
 14 11  1  0
 15  3  1  0
 16 15  2  0
 17 10  1  0
 18  1  2  0
 19 16  1  0
 20  7  2  0
 21  8  2  0
 22 12  2  0
 23 11  1  0
  9 24  1  6
 25 27  2  0
 26  2  1  0
 27 33  1  0
 28 14  1  0
 13 29  1  1
 17 30  1  6
 31 19  1  0
 32 27  1  0
 33 38  1  0
 34 24  1  0
 24 35  1  6
 36 30  1  0
 37 26  1  0
 38 39  1  0
 39 36  1  0
 40 28  2  0
 41 32  1  0
 42 37  1  0
 43 34  1  0
 44 31  2  0
 42 29  1  0
 12 17  1  0
 14 19  2  0
 40 44  1  0
  6 45  1  6
  9 46  1  1
 13 47  1  6
 17 48  1  1
 24 49  1  1
M  END

><pIC50 value against TTDS00095>
7.17392519729917

><pIC50 value against TTDC00159>
7.17392519729917

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   -1.2049  -16.3640    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0295  -16.3640    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0232  -15.5572    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2277  -15.3684    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2308  -14.5450    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0432  -14.3621    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2330  -13.5633    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0393  -14.5512    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0319  -15.3740    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2188  -15.5505    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5436  -17.0115    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7207  -12.9144    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4137  -14.0274    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4219  -15.8799    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1356  -14.4305    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8456  -14.0071    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5675  -14.4104    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2775  -13.9869    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9994  -14.3902    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7094  -13.9666    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4313  -14.3699    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4381  -15.1971    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1590  -15.6003    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8701  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8557  -14.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1342  -13.9464    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7589  -15.7696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5952  -12.8779    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.6243  -17.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3800  -16.3604    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2453  -14.3630    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0043  -13.5961    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6593  -13.1299    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3051  -13.6088    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0491  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8416  -14.3310    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4643  -15.3382    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 31  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 16 17  1  0     0  0
  8 36  2  0     0  0
  7 32  1  0     0  0
 27 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.19382002601611

><pIC50 value against TTDC00159>
8.39794000867204

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.9331   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6495   -7.3560    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6466   -6.5255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9313   -6.1164    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2182   -7.3565    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2195   -6.5276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5685   -6.2702    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0568   -6.9401    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5705   -7.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8222   -5.4852    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8818   -6.9389    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2953   -7.6528    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3596   -6.1103    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0756   -6.5201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7885   -6.1049    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5045   -6.5147    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7854   -5.2799    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2174   -6.0995    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1186   -7.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5320   -8.3655    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1205   -9.0816    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2913   -9.0801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8815   -8.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5329   -9.7943    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3590   -9.7929    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7716  -10.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3591  -11.2220    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5298  -11.2194    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1210  -10.5053    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
  3 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.03621217265444

><pIC50 value against TTDC00159>
7.2518119729938

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -1.5833   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2750   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0083   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8708   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 17  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.50863830616573

><pIC50 value against TTDC00159>
5.50863830616573

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.3292   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 19  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16  7  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 24  1  0     0  0
 20  8  2  0     0  0
 21 13  2  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

  SciTegic01161211223D

 22 23  0  0  0  0            999 V2000
    5.8615   -2.5274    0.0000 C   0  0
    5.5984   -3.3116    0.0000 C   0  0
    6.2603   -3.8042    0.0000 N   0  0
    6.9342   -3.3248    0.0000 C   0  0
    6.6843   -2.5390    0.0000 C   0  0
    5.4573   -1.8080    0.0000 C   0  0
    4.6324   -1.7972    0.0000 C   0  0
    4.2292   -1.0774    0.0000 C   0  0
    4.6499   -0.3685    0.0000 O   0  0
    3.4033   -1.0668    0.0000 C   0  0
    7.6682   -3.7004    0.0000 C   0  0
    8.3608   -3.2522    0.0000 C   0  0
    9.0953   -3.6280    0.0000 C   0  0
    9.1404   -4.4524    0.0000 O   0  0
    9.7912   -3.1803    0.0000 N   0  0
   10.5247   -3.5581    0.0000 O   0  0
    6.2516   -4.6292    0.0000 C   0  0
    3.0025   -0.3471    0.0000 C   0  0
    2.1774   -0.3361    0.0000 C   0  0
    1.7544   -1.0466    0.0000 C   0  0
    2.1625   -1.7696    0.0000 C   0  0
    2.9864   -1.7770    0.0000 C   0  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
M  END

><pIC50 value against TTDS00095>
6.58502665202918

><pIC50 value against TTDC00159>
6.72124639904717

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.8542    2.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750    2.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4375    3.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2667    1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 19 15  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDC00159>
5.65757731917779

$$$$

          11280715342D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.3250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8 13  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 15  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
  8 21  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43066120995708

><pIC50 value against TTDC00159>
6.43066120995708

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.8125   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625    0.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5750    0.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2667    0.5958    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8000    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
  3 10  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.53760200210104

><pIC50 value against TTDC00159>
5.53760200210104

$$$$

  SciTegic01161211223D

 26 28  0  0  0  0            999 V2000
    7.3990   -2.6274    0.0000 C   0  0
    7.1359   -3.4116    0.0000 C   0  0
    7.7978   -3.9042    0.0000 N   0  0
    8.4717   -3.4248    0.0000 C   0  0
    8.2218   -2.6390    0.0000 C   0  0
    6.9948   -1.9080    0.0000 C   0  0
    6.1699   -1.8972    0.0000 C   0  0
    5.7667   -1.1774    0.0000 C   0  0
    6.1874   -0.4685    0.0000 O   0  0
    4.9408   -1.1668    0.0000 C   0  0
    9.2057   -3.8004    0.0000 C   0  0
    9.8983   -3.3522    0.0000 C   0  0
   10.6328   -3.7280    0.0000 C   0  0
   10.6779   -4.5524    0.0000 O   0  0
   11.3287   -3.2803    0.0000 N   0  0
   12.0622   -3.6581    0.0000 O   0  0
    7.7891   -4.7292    0.0000 C   0  0
    3.2919   -1.1466    0.0000 C   0  0
    3.7000   -1.8696    0.0000 C   0  0
    4.5239   -1.8770    0.0000 C   0  0
    3.7149   -0.4361    0.0000 C   0  0
    4.5370   -0.4480    0.0000 C   0  0
    4.9565    0.2570    0.0000 C   0  0
    4.5551    0.9742    0.0000 C   0  0
    3.7298    0.9821    0.0000 C   0  0
    3.3140    0.2766    0.0000 C   0  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 22  2  0
  3  4  1  0
 21 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 10  1  0
  8 10  1  0
  5  1  1  0
 21 22  1  0
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 22 23  1  0
  1  2  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  1  6  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDC00159>
8

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   10.4240   -8.1436    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8370   -6.8710    0.0000 C   0  0  2  0  0  0           0  0  0
   10.1711   -7.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0131   -6.8710    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0186   -6.0649    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8134   -5.8762    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8103   -5.0535    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9986   -4.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8090   -4.0727    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.0597    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0116   -5.8819    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8240   -6.0581    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4995   -7.5179    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3209   -3.4242    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4543   -4.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4625   -6.3872    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1755   -4.9392    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8849   -4.5161    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6062   -4.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3156   -4.4959    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0369   -4.8988    0.0000 S   0  0  0  0  0  0           0  0  0
   16.7463   -4.4757    0.0000 S   0  0  0  0  0  0           0  0  0
   17.4676   -4.8786    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4744   -5.7051    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1947   -6.1080    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9052   -5.6847    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8909   -4.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1699   -4.4554    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3708   -6.4033    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4471   -3.3878    0.0000 H   0  0  0  0  0  0           0  0  0
   11.5072   -7.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2502   -8.1423    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8000   -8.7547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6070   -8.5845    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8612   -7.7964    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3097   -7.1873    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7919   -4.8746    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0383   -4.1054    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3829   -3.6334    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7313   -4.1109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9843   -4.8779    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2025   -4.8397    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 19 20  1  0     0  0
  6  7  1  0     0  0
 20 21  1  0     0  0
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 21 22  1  0     0  0
  8  9  1  0     0  0
 22 23  1  0     0  0
  9 38  1  0     0  0
 23 24  2  0     0  0
 37 10  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 11 12  1  0     0  0
 26 27  1  0     0  0
 12  4  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  3  1  1  0     0  0
 11 29  1  1     0  0
  4 13  2  0     0  0
 38 30  1  1     0  0
  1 32  1  0     0  0
  9 14  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
  7 15  1  1     0  0
 33 34  2  0     0  0
  2 31  1  1     0  0
 34 35  1  0     0  0
  6 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 37 38  1  0     0  0
  2  3  1  0     0  0
 15 17  1  0     0  0
  4  2  1  0     0  0
 17 18  1  0     0  0
  2  5  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 18 19  1  0     0  0
 10 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.56863623584101

><pIC50 value against TTDC00159>
8.61978875828839

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    5.9865   -3.9399    0.0000 C   0  0
    5.7234   -4.7241    0.0000 C   0  0
    6.3853   -5.2167    0.0000 N   0  0
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    6.8093   -3.9515    0.0000 C   0  0
    5.5823   -3.2205    0.0000 C   0  0
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    4.3542   -2.4899    0.0000 C   0  0
    4.7749   -1.7810    0.0000 O   0  0
    3.5283   -2.4793    0.0000 C   0  0
    7.7932   -5.1129    0.0000 C   0  0
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    9.2654   -5.8649    0.0000 O   0  0
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   10.6497   -4.9706    0.0000 O   0  0
    6.3766   -6.0417    0.0000 C   0  0
    3.1275   -1.7596    0.0000 C   0  0
    2.3024   -1.7486    0.0000 C   0  0
    1.8794   -2.4591    0.0000 C   0  0
    2.2875   -3.1821    0.0000 C   0  0
    3.1114   -3.1895    0.0000 C   0  0
    3.5503   -1.0511    0.0000 O   0  0
    4.3752   -1.0630    0.0000 C   0  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
  1  2  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.76955107862173

><pIC50 value against TTDC00159>
6.79588001734407

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.1976    0.3739    0.0000 N   0  0
    5.0515    0.3946    0.0000 C   0  0
    6.2105   -0.2784    0.0000 N   0  0
    1.4748   -2.4967    0.0000 C   0  0
    3.6266   -1.2380    0.0000 N   0  0
    2.8955    0.7809    0.0000 C   0  0
    2.1976   -2.0231    0.0000 N   0  0
    0.7644   -1.2504    0.0000 N   0  0
    5.3880   -0.3656    0.0000 C   0  0
    0.7519    0.3572    0.0000 C   0  0
    3.6266   -2.0937    0.0000 C   0  0
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    3.6058    0.3739    0.0000 C   0  0  2  0  0  0
    6.3808    0.5442    0.0000 C   0  0
    5.6622    0.9471    0.0000 C   0  0
    0.7644   -2.0937    0.0000 C   0  0  2  0  0  0
    0.7519   -0.4486    0.0000 C   0  0
    4.3287    0.7934    0.0000 C   0  0
    2.9079   -2.4967    0.0000 C   0  0  2  0  0  0
    1.4748   -3.3192    0.0000 O   0  0
    0.0374    0.7602    0.0000 O   0  0
    2.8913    1.6159    0.0000 O   0  0
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    6.7671   -0.8848    0.0000 O   0  0
    6.4722   -4.5405    0.0000 O   0  0
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    0.0540   -2.4967    0.0000 C   0  0
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    6.7547   -1.7240    0.0000 C   0  0
    3.6266   -3.7387    0.0000 C   0  0
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    5.0515   -3.7387    0.0000 C   0  0
   -0.6688   -1.2504    0.0000 C   0  0
    4.3369   -3.3192    0.0000 C   0  0
    6.3808    2.1892    0.0000 C   0  0
    7.1036    1.7904    0.0000 C   0  0
    0.7270    2.8248    0.0000 C   0  0
   -0.6688   -2.0937    0.0000 C   0  0
    7.8638   -4.5405    0.0000 C   0  0
    2.1458    1.2429    0.0000 H   0  0
    3.6634    1.1969    0.0000 H   0  0
    0.7644   -2.9187    0.0000 H   0  0
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    1.4509    2.4284    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 40  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 33  1  0
 40 42  1  0
 41 28  1  0
 42 38  1  0
 43 30  1  0
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 45 35  1  0
 46 41  1  0
 47 39  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 44 29  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 26 52  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDC00159>
9

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.8036   -0.3027    0.0000 N   0  0
    4.6522   -0.2778    0.0000 C   0  0
    5.8090   -0.9496    0.0000 N   0  0
    1.0946   -3.1637    0.0000 C   0  0
    3.2384   -1.9032    0.0000 N   0  0
    2.5044    0.1078    0.0000 C   0  0
    1.8036   -2.6992    0.0000 N   0  0
    0.3773   -1.9281    0.0000 N   0  0
    4.9880   -1.0325    0.0000 C   0  0
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    3.2384   -2.7532    0.0000 C   0  0
    1.0739    0.0995    0.0000 C   0  0  2  0  0  0
    3.2217   -0.2903    0.0000 C   0  0  2  0  0  0
    5.9749   -0.1286    0.0000 C   0  0
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    0.3773   -2.7532    0.0000 C   0  0  2  0  0  0
    0.3731   -1.1237    0.0000 C   0  0
    3.9307    0.1244    0.0000 C   0  0
    2.5251   -3.1637    0.0000 C   0  0  2  0  0  0
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    1.0615    0.9205    0.0000 C   0  0  2  0  0  0
    6.0744   -4.4076    0.0000 C   0  0
   -0.3441   -1.5093    0.0000 C   0  0
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   -1.0449   -1.9281    0.0000 C   0  0
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    0.3400    2.1602    0.0000 C   0  0
   -1.0449   -2.7532    0.0000 C   0  0
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    1.0551    1.7454    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
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  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
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 42 30  1  0
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 44 33  1  0
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 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 43 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDC00159>
9

$$$$

  SciTegic04021211102D

 29 32  0  0  0  0            999 V2000
   10.2896  -14.1860    0.0000 C   0  0
   10.2854  -13.3610    0.0000 C   0  0
    9.5725  -12.9544    0.0000 C   0  0
    8.8595  -13.3682    0.0000 N   0  0
    8.8637  -14.1932    0.0000 C   0  0
    9.5809  -14.6047    0.0000 C   0  0
   12.4271  -15.4224    0.0000 C   0  0
   13.1439  -15.0090    0.0000 C   0  0
   13.1410  -14.1782    0.0000 C   0  0
   12.4253  -13.7691    0.0000 C   0  0
   11.7123  -15.0095    0.0000 C   0  0
   11.7119  -14.1863    0.0000 C   0  0
   11.0027  -13.7775    0.0000 O   0  0
   10.2901  -15.0102    0.0000 C   0  0
   11.0035  -15.4235    0.0000 C   0  0
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   13.8590  -15.4204    0.0000 C   0  0
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   16.0023  -15.0045    0.0000 N   0  0
   16.7175  -15.4159    0.0000 O   0  0
   15.2895  -16.2435    0.0000 O   0  0
    8.1432  -12.9584    0.0000 C   0  0
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    6.7178  -12.9630    0.0000 C   0  0
    6.0054  -13.3774    0.0000 C   0  0
    6.0080  -14.2033    0.0000 C   0  0
    6.7290  -14.6133    0.0000 C   0  0
    7.4388  -14.1962    0.0000 C   0  0
 12 13  1  0
 13  1  1  0
  1 14  1  0
 14 15  1  0
  1  2  1  0
 15 16  2  0
  7  8  2  0
  8 17  1  0
  1  6  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10 12  1  0
 19 22  2  0
 11 12  2  0
  4 23  1  0
  3  4  1  0
 23 24  1  0
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 24 25  2  0
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 25 26  1  0
 26 27  2  0
 11  7  1  0
 27 28  1  0
 11 15  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00095>
7.02779716162094

><pIC50 value against TTDC00159>
6.89619627904404

$$$$

          11280715252D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.8875   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  5  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
  8 11  2  0     0  0
  7 15  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDC00159>
6.50863830616573

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
   10.2873  -20.7106    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1098  -20.6999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5130  -19.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0900  -19.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2639  -19.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8643  -20.0023    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0382  -20.0152    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.4191  -20.9606    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3222  -20.1397    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1403  -21.3637    0.0000 C   0  0  2  0  0  0           0  0  0
   13.8417  -20.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5672  -21.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2730  -20.9067    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9944  -21.3020    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7001  -20.8725    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4215  -21.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1273  -20.8382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4413  -22.0926    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8682  -22.5913    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8810  -23.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5765  -22.1683    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1727  -23.8404    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4132  -23.5140    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0977  -24.6602    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2943  -24.8453    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0522  -25.6341    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6134  -26.2377    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4168  -26.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6589  -25.2639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9780  -26.6563    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7760  -27.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2317  -22.7085    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6698  -21.3057    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1481  -22.1886    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8719  -24.1366    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  9  3  1  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 19 20  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 22 23  2  0     0  0
 24 22  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 23 32  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
 10 34  1  6     0  0
 34 19  1  0     0  0
  2 33  1  0     0  0
 33  8  1  0     0  0
 23 35  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDC00159>
5.3767507096021

$$$$

          11280715322D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    8.4250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.0125    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2167   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 30  2  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 45 34  1  0     0  0
 44 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDC00159>
9.39794000867204

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.5917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2708   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 21  1  0     0  0
 10 18  1  0     0  0
 11 15  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 22  1  0     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
 16 11  2  0     0  0
 24 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95467702121334

><pIC50 value against TTDC00159>
6.95467702121334

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
   -4.8000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6750   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6125   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7708   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3375    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0542   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8167   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 16 25  1  1     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
  6  2  1  0     0  0
 24 27  2  0     0  0
 13 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDC00159>
7.39794000867204

$$$$

          11280715102D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.2667    0.5208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 24  2  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 10  1  0     0  0
 17 19  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30980391997149

><pIC50 value against TTDC00159>
7.30980391997149

$$$$

          08180812472D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    4.5444   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2616   -2.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9743   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6914   -2.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4041   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.0698    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4041   -0.8347    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4612   -2.0746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2514   -1.6597    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9687   -2.0746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2514   -0.8347    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9687   -2.8996    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6812   -1.6597    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9687   -0.4246    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9687    0.4004    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6812   -0.8347    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3938   -2.0746    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1111   -1.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3938   -2.8996    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1111   -3.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1065   -4.1358    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8183   -4.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5365   -4.1357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5338   -3.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8168   -2.9001    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8237   -2.0746    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1111   -0.8347    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8237   -0.4246    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2514    0.8153    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6812    0.8153    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5409   -0.8347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8237    0.4004    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5409    0.8153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1111    0.8153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1111    1.6403    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2514    1.6403    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4612    0.4004    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2517   -4.5469    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
  1  2  2  0     0  0
 10 12  2  0     0  0
 18 26  2  0     0  0
 13 17  1  0     0  0
 18 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
 17 18  1  0     0  0
 15 29  1  1     0  0
 10 13  1  0     0  0
 15 30  1  0     0  0
 17 19  1  1     0  0
 28 31  1  1     0  0
  9  8  1  1     0  0
 28 32  1  0     0  0
 19 20  1  0     0  0
 32 33  1  1     0  0
 11 14  1  0     0  0
 32 34  1  0     0  0
 20 21  2  0     0  0
 34 35  2  0     0  0
 30 34  1  0     0  0
  9 11  1  0     0  0
 21 22  1  0     0  0
 14 15  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 14 16  2  0     0  0
 24 25  2  0     0  0
 29 36  1  0     0  0
 25 20  1  0     0  0
 29 37  1  0     0  0
 31  1  1  0     0  0
  2  3  1  0     0  0
 23 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.93181413825384

><pIC50 value against TTDC00159>
5.5003129173816

$$$$

          11280715302D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    7.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7250   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.44369749923271

><pIC50 value against TTDC00159>
5.44369749923271

$$$$

          11280715032D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.5042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  2  4  1  0     0  0
 19 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDC00159>
5.42021640338319

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.0500   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    2.1958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2625   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917    2.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042    3.0083    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1542    1.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
  3  7  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDC00159>
6.50863830616573

$$$$

          11280715302D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -3.4583   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0333    3.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6958    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8750   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9375   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3208   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 23  1  0     0  0
  5 19  1  0     0  0
  6  9  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  4  2  0     0  0
 16 14  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19 11  1  0     0  0
 20  7  1  0     0  0
 21 25  1  0     0  0
 22 28  2  0     0  0
 23 32  1  0     0  0
 24 21  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 20  1  0     0  0
 32 34  1  0     0  0
 33  6  1  0     0  0
 34 21  1  0     0  0
 35  9  1  0     0  0
 36 37  1  0     0  0
 37 35  2  0     0  0
  2  6  1  0     0  0
 33 36  2  0     0  0
 27 22  1  0     0  0
 12 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43179827593301

><pIC50 value against TTDC00159>
6.43179827593301

$$$$

  SciTegic12011116202D

 45 48  0  0  1  0            999 V2000
    8.2667   -1.7375    0.0000 C   0  0
    5.6792   -2.0750    0.0000 C   0  0
    5.6792   -2.6750    0.0000 N   0  0
    7.7542   -2.0417    0.0000 C   0  0  2  0  0  0
    8.2625   -1.1417    0.0000 C   0  0
    8.7917   -2.0375    0.0000 C   0  0
    6.7167   -2.0542    0.0000 N   0  0
    7.7625   -2.6750    0.0000 N   0  0
    7.2292   -1.7500    0.0000 C   0  0
    9.3042   -1.7292    0.0000 N   0  0
    6.2042   -3.5750    0.0000 C   0  0
    8.7750   -0.8375    0.0000 C   0  0
    6.1917   -1.7625    0.0000 C   0  0  1  0  0  0
    6.7250   -3.2750    0.0000 N   0  0
    7.7625   -3.2750    0.0000 C   0  0
    9.3000   -1.1292    0.0000 C   0  0
    5.6792   -3.2750    0.0000 C   0  0  1  0  0  0
    7.2417   -3.5750    0.0000 C   0  0  2  0  0  0
    5.1542   -1.7750    0.0000 O   0  0
    7.7375   -0.8500    0.0000 O   0  0
    7.2250   -1.1500    0.0000 O   0  0
    6.2042   -4.1750    0.0000 O   0  0
    8.2792   -3.5750    0.0000 O   0  0
    6.1875   -1.1625    0.0000 C   0  0  1  0  0  0
    9.8417   -5.0750    0.0000 O   0  0
    5.1625   -2.3750    0.0000 C   0  0
    9.8417   -4.4750    0.0000 C   0  0
    9.8292   -2.0250    0.0000 C   0  0
    8.7625   -0.2375    0.0000 C   0  0
    9.8125   -0.8250    0.0000 C   0  0
    5.1625   -3.5750    0.0000 C   0  0
    7.2417   -4.1750    0.0000 C   0  0
   10.3625   -4.1750    0.0000 C   0  0
    9.3167   -4.1750    0.0000 C   0  0
    5.6625   -0.8750    0.0000 C   0  0
    6.7000   -0.8542    0.0000 C   0  0
    7.7625   -4.4750    0.0000 C   0  0
    4.6500   -2.6750    0.0000 C   0  0
    8.8000   -4.4750    0.0000 C   0  0
    9.2750    0.0750    0.0000 C   0  0
    8.2792   -4.1750    0.0000 C   0  0
    9.8042   -0.2167    0.0000 C   0  0
   10.8792   -4.4750    0.0000 C   0  0
    4.6500   -3.2750    0.0000 C   0  0
    5.6542   -0.2750    0.0000 C   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 39  1  0
 35 24  1  0
 24 36  1  1
 37 32  1  0
 38 26  1  0
 39 41  1  0
 40 29  2  0
 41 37  1  0
 42 30  2  0
 43 33  1  0
 44 38  1  0
 45 35  1  0
 16 12  2  0
 42 40  1  0
 17 11  1  0
 31 44  1  0
M  END

><pIC50 value against TTDS00095>
6.66958622665081

><pIC50 value against TTDC00159>
6.66958622665081

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 21  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
  5  4  2  0     0  0
 18 25  2  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    3.8375   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5542    2.1708    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.6917   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1250   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 24  1  0     0  0
 13  2  1  0     0  0
 14 19  2  0     0  0
 15 21  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20  4  1  0     0  0
 21 25  1  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
  7  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDC00159>
7.10237290870956

$$$$

  CDK    9/16/09,9:51

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3958  -11.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208  -11.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4776  -10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083  -10.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1433  -10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626  -10.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8749  -10.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3585  -10.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457  -10.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6599  -10.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609  -10.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8325   -9.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2722  -11.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0572  -10.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7891   -9.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481  -11.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668  -10.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542  -11.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5246  -12.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155  -12.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282  -12.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146  -12.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6872  -13.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787  -13.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889  -13.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 11 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
 11 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 21  2  0  0  0  0 
  8  9  2  0  0  0  0 
 20 19  2  0  0  0  0 
 19 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.42365864979421

><pIC50 value against TTDC00159>
5.3585258894959

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.3833   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3833   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0954   -4.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8074   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8074   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0954   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0954   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5212   -4.5177    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6704   -4.5182    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9551   -4.1050    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.5178    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2424   -5.3437    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.7550    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6730   -5.3398    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2363   -4.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9502   -4.5198    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6653   -4.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3791   -4.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0942   -4.1104    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8081   -4.5239    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5231   -4.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8069   -5.3489    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2370   -4.5260    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  2  9  1  0     0  0
  6  7  2  0     0  0
  8 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  3  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 20 22  2  0     0  0
  4  5  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDC00159>
8.22184874961636

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.9250    1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417    2.2458    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3417    1.1083    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5042    2.5458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5 11  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 14  2  0     0  0
 13 16  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
 16 20  1  0     0  0
 17  4  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
  5 12  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.06550154875643

><pIC50 value against TTDC00159>
5.06550154875643

$$$$

          11280715322D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.6667   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9000   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7 15  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
  6  5  1  0     0  0
 22 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52870828894106

><pIC50 value against TTDC00159>
7.52870828894106

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -0.9958   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375    1.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    2.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 22  1  0     0  0
 17  4  2  0     0  0
 18  7  1  0     0  0
 19  9  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 28  1  0     0  0
 13 10  1  0     0  0
 30 27  2  0     0  0
 19 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.8375   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8375   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -5.6625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3000   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
  3  4  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.11918640771921

><pIC50 value against TTDC00159>
7.27572413039921

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
   -0.5086   -2.7363    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2235   -2.3631    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0961   -1.5517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7173   -1.4222    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0862   -2.1545    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0300   -4.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2944   -3.9312    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2470   -3.1076    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9334   -2.6573    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9589   -2.7368    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0051   -3.5606    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6921   -4.0939    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5720   -4.9549    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7671   -5.2878    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6080   -4.3815    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6553   -5.2051    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0332   -5.6597    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2613   -5.4913    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4520   -3.6659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2030   -4.1121    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9587   -3.6868    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7076   -4.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4695   -3.7056    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2184   -4.1477    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9783   -3.7202    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7252   -4.1686    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7106   -5.0346    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4608   -5.4808    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2217   -5.0534    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2297   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4790   -3.7371    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6503   -2.2908    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7185   -3.8458    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4529   -4.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6692   -3.0263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4257   -6.3386    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5699   -6.2725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8487   -1.8061    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.4077   -5.5826    0.0000 O   0  0  0  0  0  0           0  0  0
 12 19  1  1     0  0
  2 10  1  0     0  0
 19 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  7  6  1  1     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  7 15  1  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 16  1  0     0  0
 10 32  2  0     0  0
  3  4  1  0     0  0
  6 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 33 35  1  0     0  0
  8  1  1  0     0  0
 17 36  1  0     0  0
  8  9  2  0     0  0
 17 37  1  0     0  0
 13 18  2  0     0  0
  2 38  1  1     0  0
  4  5  1  0     0  0
 16 39  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.23657200643706

><pIC50 value against TTDC00159>
7.48148606012211

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.7667   -2.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  7  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  1  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 19  2  0     0  0
 26 20  2  0     0  0
 11 15  1  0     0  0
 25 26  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDC00159>
6.21467016498923

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -3.9083    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963   -0.7000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4843   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4843    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9108   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6239   -1.5206    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3379   -1.9324    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3384   -2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6189   -3.1706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9078   -2.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7686    0.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0554    0.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3397    0.9396    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3752    0.5258    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3356    1.7654    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0901    0.9376    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7704   -0.7052    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  3  4  1  0     0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5  6  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  1  6  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
  4 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDC00159>
6.17392519729917

$$$$

  SciTegic10121214052D

 54 57  0  0  1  0            999 V2000
    1.8167    0.5083    0.0000 N   0  0
    4.6792    0.5458    0.0000 C   0  0
    5.8417   -0.1292    0.0000 N   0  0
    1.0917   -2.3667    0.0000 C   0  0
    3.2542   -1.0875    0.0000 N   0  0
    2.5292    0.9333    0.0000 C   0  0
    1.8167   -1.8792    0.0000 N   0  0
    0.3917   -1.1250    0.0000 N   0  0
    5.0167   -0.2125    0.0000 C   0  0
    0.3750    0.4958    0.0000 C   0  0
    3.2542   -1.9500    0.0000 C   0  0
    1.0792    0.9125    0.0000 C   0  0  2  0  0  0
    3.2292    0.5250    0.0000 C   0  0  2  0  0  0
    6.0125    0.6833    0.0000 C   0  0
    5.3042    1.1000    0.0000 C   0  0
    0.3917   -1.9500    0.0000 C   0  0  2  0  0  0
    0.3750   -0.3167    0.0000 C   0  0
    3.9542    0.9458    0.0000 C   0  0
    2.5417   -2.3667    0.0000 C   0  0  2  0  0  0
    7.4917   -3.5792    0.0000 C   0  0
    1.0917   -3.1917    0.0000 O   0  0
   -0.3500    0.9125    0.0000 O   0  0
    2.5042    1.7583    0.0000 O   0  0
    3.9750   -2.3667    0.0000 O   0  0
    6.8042   -3.1792    0.0000 S   0  0
    7.4917   -4.3792    0.0000 O   0  0
    6.4000   -0.7542    0.0000 O   0  0
    1.0792    1.7583    0.0000 C   0  0  2  0  0  0
   -0.3333   -0.7042    0.0000 C   0  0
    6.7375    1.1000    0.0000 C   0  0
    5.3042    1.9250    0.0000 C   0  0
    6.0917   -3.5792    0.0000 C   0  0
   -0.3333   -2.3542    0.0000 C   0  0
    2.5292   -3.1917    0.0000 C   0  0
    8.2042   -3.1792    0.0000 C   0  0
    0.3542    2.1583    0.0000 C   0  0
    1.7875    2.1750    0.0000 C   0  0
    6.4000   -1.5792    0.0000 C   0  0
    6.0917   -4.3792    0.0000 C   0  0
    5.3542   -3.1542    0.0000 C   0  0
    3.2542   -3.6000    0.0000 C   0  0
   -1.0458   -1.1250    0.0000 C   0  0
    4.6792   -3.6000    0.0000 C   0  0
    3.9750   -3.1917    0.0000 C   0  0
    6.7375    1.9250    0.0000 C   0  0
    6.0125    2.3458    0.0000 C   0  0
    0.3542    2.9833    0.0000 C   0  0
   -1.0458   -1.9500    0.0000 C   0  0
    5.3917   -4.7917    0.0000 C   0  0
    1.7619    1.3757    0.0000 H   0  0
    3.2887    1.3479    0.0000 H   0  0
    0.3800   -2.7749    0.0000 H   0  0
    3.2266   -2.8266    0.0000 H   0  0
    1.0678    2.5832    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20 25  1  0
 21  4  2  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 32  1  0
 26 20  2  0
 27  3  1  0
 12 28  1  6
 29  8  1  0
 30 14  2  0
 31 15  2  0
 32 40  1  0
 16 33  1  1
 19 34  1  6
 35 20  1  0
 36 28  1  0
 28 37  1  6
 38 27  1  0
 39 32  1  0
 40 43  1  0
 41 34  1  0
 42 29  1  0
 43 44  1  0
 44 41  1  0
 45 46  2  0
 46 31  1  0
 47 36  1  0
 48 42  1  0
 49 39  1  0
 14  3  1  0
  4  7  1  0
 33 48  1  0
 45 30  1  0
 12 50  1  1
 13 51  1  1
 16 52  1  6
 19 53  1  1
 28 54  1  1
M  END

><pIC50 value against TTDS00095>
7.13667713987954

><pIC50 value against TTDC00159>
7.13667713987954

$$$$

  CDK    9/16/09,9:44

 28 31  0  0  0  0  0  0  0  0999 V2000
   15.5325  -15.6884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3575  -15.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124  -14.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450  -14.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2776  -14.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444  -16.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -17.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6649  -16.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -15.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175  -13.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980  -13.0438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1190  -13.6482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5172  -14.0441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895  -17.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6568  -18.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9968  -17.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8352  -18.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3547  -17.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5731  -18.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703  -19.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503  -19.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6021  -20.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464  -20.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2981  -21.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1052  -21.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6602  -21.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4055  -20.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7 17  1  0  0  0  0 
 15 19  1  0  0  0  0 
 18 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5  1  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 18  1  0  0  0  0 
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.32790214206428

><pIC50 value against TTDC00159>
6.49485002168009

$$$$

          01220811372D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.7499  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794  -13.4623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8943  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8943  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0309  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3161  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987  -14.7022    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1135  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8324  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8324  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1135  -13.4623    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1135  -15.9420    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5472  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2620  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9768  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9768  -15.9420    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6927  -14.7039    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4075  -15.1158    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  2  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
 10 11  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  21
M  SBL   1  2  22  23
M  SMT   1 N
M  SAL   2  1  22
M  SBL   2  1  23
M  SMT   2 O
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDC00159>
6.56863623584101

$$$$

          11280715202D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250   -0.3667    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  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  7  2  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
  4  7  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDC00159>
7.07058107428571

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    1.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 17  2  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 20  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
  7  8  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.49485002168009

><pIC50 value against TTDC00159>
6.49485002168009

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    4.9875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4167   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2667   -0.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7042    2.2083    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.5625   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    3.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 15 26  1  0     0  0
 16 21  2  0     0  0
 17 24  1  0     0  0
 18 17  1  0     0  0
 19  6  1  0     0  0
 20  4  1  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24 27  1  0     0  0
 25  8  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDC00159>
8.69897000433602

$$$$

          11280715212D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    8.6417    2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    3.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625    1.8833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    3.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  1  0     0  0
 10 12  2  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 11  2  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
  3 10  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDC00159>
5.58502665202918

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     1  0            999 V2000
    3.3292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
  4 16  1  6     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.16749108729376

><pIC50 value against TTDC00159>
7.16749108729376

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.3708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 13  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.83564714421556

><pIC50 value against TTDC00159>
7.83564714421556

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    5.2240   -2.4190    0.0000 C   0  0
    4.9609   -3.2032    0.0000 C   0  0
    5.6228   -3.6959    0.0000 N   0  0
    6.2967   -3.2165    0.0000 C   0  0
    6.0468   -2.4307    0.0000 C   0  0
    4.8198   -1.6996    0.0000 C   0  0
    3.9949   -1.6889    0.0000 C   0  0
    3.5917   -0.9691    0.0000 C   0  0
    4.0124   -0.2602    0.0000 O   0  0
    2.7658   -0.9585    0.0000 C   0  0
    7.0307   -3.5920    0.0000 C   0  0
    7.7233   -3.1439    0.0000 C   0  0
    8.4578   -3.5196    0.0000 C   0  0
    8.5029   -4.3441    0.0000 O   0  0
    9.1537   -3.0720    0.0000 N   0  0
    9.8872   -3.4498    0.0000 O   0  0
    5.6141   -4.5208    0.0000 C   0  0
    1.5250   -1.6613    0.0000 C   0  0
    2.3489   -1.6687    0.0000 C   0  0
    2.3620   -0.2396    0.0000 C   0  0
    1.1169   -0.9382    0.0000 C   0  0
    1.5403   -0.2285    0.0000 C   0  0
    3.5731   -2.3979    0.0000 C   0  0
    2.7482   -2.3871    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 20  2  0
  3  4  1  0
 21 18  1  0
  4  5  2  0
 18 19  2  0
 19 10  1  0
  8  9  2  0
 22 20  1  0
  8 10  1  0
  5  1  1  0
 21 22  2  0
  4 11  1  0
  7 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
5.34678748622466

><pIC50 value against TTDC00159>
6.65757731917779

$$$$

          11280715022D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
  2  4  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDC00159>
5.53760200210104

$$$$

          11280715092D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.6542   -2.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3667   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 17 19  2  0     0  0
 16 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDC00159>
7.13076828026902

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4292   -3.3750    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 28  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 36  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 23  1  0     0  0
 35 26  1  0     0  0
 36 41  1  0     0  0
 37 26  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 34  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 40  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

          11280715252D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  5  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
  8 11  2  0     0  0
  7 15  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDC00159>
7.22184874961636

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.8718   -0.9009    0.0000 N   0  0
    3.7238   -0.8760    0.0000 C   0  0
    4.8821   -1.5485    0.0000 N   0  0
    0.1619   -3.7654    0.0000 C   0  0
    2.3082   -2.5075    0.0000 N   0  0
    1.5692   -0.4899    0.0000 C   0  0
    0.8718   -3.2921    0.0000 N   0  0
   -0.5604   -2.5282    0.0000 N   0  0
    4.0601   -1.6357    0.0000 C   0  0
   -0.5729   -0.9216    0.0000 C   0  0
    2.3082   -3.3627    0.0000 C   0  0
    0.1412   -0.4982    0.0000 C   0  0  2  0  0  0
    2.2916   -0.8967    0.0000 C   0  0  2  0  0  0
    5.0482   -0.7348    0.0000 C   0  0
    4.3383   -0.3280    0.0000 C   0  0
   -0.5604   -3.3627    0.0000 C   0  0  2  0  0  0
   -0.5604   -1.7229    0.0000 C   0  0
    3.0015   -0.4774    0.0000 C   0  0
    1.5859   -3.7654    0.0000 C   0  0  2  0  0  0
    0.1495   -4.5874    0.0000 O   0  0
   -1.2911   -0.5106    0.0000 O   0  0
    1.5610    0.3445    0.0000 O   0  0
    3.0181   -3.7654    0.0000 O   0  0
    5.1312   -4.9859    0.0000 C   0  0
    5.1229   -5.7955    0.0000 O   0  0
    5.4343   -2.1588    0.0000 O   0  0
    0.1287    0.3321    0.0000 C   0  0  2  0  0  0
    4.4379   -4.5874    0.0000 C   0  0
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    2.2748   -4.2193    0.0000 H   0  0
    0.1215    1.1571    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 28  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 37  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 24  1  0
 36 27  1  0
 37 41  1  0
 27 38  1  6
 39 26  1  0
 40 34  1  0
 41 40  1  0
 42 29  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

  SciTegic01161211222D

 17 17  0  0  0  0            999 V2000
    8.2183   -4.3690    0.0000 C   0  0
    7.5074   -4.7846    0.0000 N   0  0
    8.2183   -3.5459    0.0000 O   0  0
    6.7924   -4.3731    0.0000 C   0  0
    8.9291   -4.7805    0.0000 C   0  0
    6.7924   -3.5459    0.0000 C   0  0
    6.0733   -4.7846    0.0000 C   0  0
   11.7849   -4.7721    0.0000 C   0  0
    9.6399   -4.3690    0.0000 C   0  0
   10.3591   -4.7805    0.0000 C   0  0
   11.0699   -4.3606    0.0000 C   0  0
    6.0733   -3.1344    0.0000 C   0  0
    5.3624   -4.3731    0.0000 C   0  0
    5.3624   -3.5459    0.0000 C   0  0
   12.4971   -4.3597    0.0000 C   0  0
   13.2105   -4.7702    0.0000 C   0  0
   13.9228   -4.3578    0.0000 S   0  0
  4  2  1  0
  5  1  1  0
  6  4  1  0
  7  4  2  0
  8 11  1  0
  9  5  1  0
 10  9  1  0
 11 10  1  0
 12  6  2  0
 13  7  1  0
 14 13  2  0
 12 14  1  0
  8 15  1  0
  2  1  1  0
 15 16  1  0
  3  1  2  0
 16 17  1  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDC00159>
5.82390874094432

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    1.1375   -0.1287    0.0000 N   0  0
    3.9896   -0.1121    0.0000 C   0  0
    5.1478   -0.7764    0.0000 N   0  0
    0.4152   -2.9932    0.0000 C   0  0
    2.5573   -1.7353    0.0000 N   0  0
    1.8350    0.2740    0.0000 C   0  0
    1.1375   -2.5282    0.0000 N   0  0
   -0.2947   -1.7561    0.0000 N   0  0
    4.3258   -0.8635    0.0000 C   0  0
   -0.3072   -0.1412    0.0000 C   0  0
    6.8250   -3.4167    0.0000 O   0  0
    2.5573   -2.5947    0.0000 C   0  0
    0.3985    0.2740    0.0000 C   0  0  2  0  0  0
    6.1317   -3.8152    0.0000 C   0  0
    2.5449   -0.1287    0.0000 C   0  0  2  0  0  0
    5.3097    0.0456    0.0000 C   0  0
    4.5998    0.4442    0.0000 C   0  0
   -0.2947   -2.5947    0.0000 C   0  0  2  0  0  0
   -0.3072   -0.9507    0.0000 C   0  0
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    3.2672    0.2947    0.0000 C   0  0
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    5.4094   -4.2387    0.0000 C   0  0
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   -1.0295    0.2574    0.0000 O   0  0
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    3.2797   -2.9932    0.0000 O   0  0
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    5.6958   -1.3866    0.0000 O   0  0
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   -0.3238    1.5028    0.0000 C   0  0
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  2 21  1  0
  3  9  1  0
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  6  1  1  0
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  8 19  1  0
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 12  5  1  0
 13  1  1  0
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 15  6  1  0
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 17  2  1  0
 18  8  1  0
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 20 14  1  0
 15 21  1  6
 22 12  1  0
 23 36  1  0
 24  4  2  0
 25 10  2  0
 26  6  2  0
 27 12  2  0
 28 23  2  0
 29  3  1  0
 13 30  1  6
 31  8  1  0
 32 16  2  0
 33 17  2  0
 18 34  1  1
 22 35  1  6
 36 41  1  0
 37 30  1  0
 30 38  1  6
 39 29  1  0
 40 35  1  0
 41 43  1  0
 42 31  1  0
 43 40  1  0
 44 45  2  0
 45 33  1  0
 46 37  1  0
 47 42  1  0
 16  3  1  0
  4  7  1  0
 34 47  1  0
 44 32  1  0
 20 11  1  0
 13 48  1  1
 15 49  1  1
 18 50  1  6
 22 51  1  1
 30 52  1  1
M  END

><pIC50 value against TTDS00095>
10

><pIC50 value against TTDC00159>
10

$$$$

          11280715372D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 13  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14  1  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  4 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.51427857351842

><pIC50 value against TTDC00159>
6.51427857351842

$$$$

          11280715372D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.4042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 14  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDC00159>
6.56863623584101

$$$$

  SciTegic01161211232D

 52 57  0  0  0  0            999 V2000
   15.9792  -23.2333    0.0000 C   0  0
   15.9792  -22.4083    0.0000 C   0  0
   15.1917  -23.4958    0.0000 N   0  0
   14.7125  -22.8208    0.0000 C   0  0
   15.1917  -22.1583    0.0000 O   0  0
   11.4125  -21.3958    0.0000 C   0  0  2  0  0  0
   11.0000  -22.1083    0.0000 O   0  0
   12.2375  -21.3958    0.0000 O   0  0
   11.4125  -22.8208    0.0000 C   0  0  1  0  0  0
   12.2375  -22.8208    0.0000 C   0  0
   11.0000  -20.6833    0.0000 C   0  0
   13.8875  -22.8208    0.0000 S   0  0
    8.9375  -18.5333    0.0000 C   0  0
   12.6500  -22.1083    0.0000 C   0  0  2  0  0  0
   11.0000  -23.5417    0.0000 C   0  0
   16.6417  -23.7208    0.0000 C   0  0
   16.6417  -21.9292    0.0000 C   0  0
    9.7625  -18.5333    0.0000 N   0  0
    4.8125  -18.5333    0.0000 C   0  0
    8.5250  -19.2542    0.0000 O   0  0
    3.9875  -18.5333    0.0000 O   0  0
   10.1750  -20.6833    0.0000 C   0  0
   11.4125  -19.9708    0.0000 C   0  0
   10.1750  -23.5417    0.0000 C   0  0
   11.4125  -24.2583    0.0000 C   0  0
    5.2250  -17.8208    0.0000 N   0  0
   10.1750  -19.2542    0.0000 C   0  0
   13.4750  -22.1083    0.0000 C   0  0
   11.0000  -19.2542    0.0000 C   0  0
    9.7625  -19.9708    0.0000 C   0  0
    9.7625  -24.2583    0.0000 C   0  0
   11.0000  -24.9708    0.0000 C   0  0
   10.1750  -24.9708    0.0000 C   0  0
    6.0500  -17.8208    0.0000 O   0  0
    8.9375  -25.6833    0.0000 O   0  0
    8.5250  -17.8208    0.0000 C   0  0
    5.2250  -19.2542    0.0000 C   0  0
    9.7625  -25.6833    0.0000 C   0  0
   16.5583  -21.1083    0.0000 C   0  0
   17.4000  -22.2667    0.0000 C   0  0
   16.5583  -24.5458    0.0000 C   0  0
   17.4000  -23.3833    0.0000 C   0  0
    7.7000  -17.8208    0.0000 C   0  0
    6.0500  -19.2542    0.0000 C   0  0
    6.4625  -18.5333    0.0000 C   0  0
    7.2875  -18.5333    0.0000 C   0  0
   18.0667  -21.7792    0.0000 C   0  0
   17.2292  -25.0292    0.0000 C   0  0
   18.0667  -23.8708    0.0000 C   0  0
   17.2292  -20.6208    0.0000 C   0  0
   17.9792  -20.9583    0.0000 C   0  0
   17.9792  -24.6958    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  8  1  0
  7  9  1  0
  8 14  1  0
  9 10  1  0
 10 14  1  0
  6 11  1  1
 12  4  1  0
 13 18  1  0
 14 28  1  1
  9 15  1  1
 16  1  1  0
 17  2  1  0
 18 27  1  0
 19 37  1  0
 20 13  2  0
 21 19  2  0
 22 11  1  0
 23 11  2  0
 24 15  2  0
 25 15  1  0
 26 19  1  0
 27 29  2  0
 28 12  1  0
 29 23  1  0
 30 22  2  0
 31 24  1  0
 32 25  2  0
 33 32  1  0
 34 26  1  0
 35 38  1  0
 36 13  1  0
 37 44  1  0
 38 33  1  0
 39 17  1  0
 40 17  2  0
 41 16  2  0
 42 16  1  0
 43 36  1  0
 44 45  1  0
 45 46  1  0
 46 43  1  0
 47 40  1  0
 48 41  1  0
 49 42  2  0
 50 39  2  0
 51 47  2  0
 52 49  1  0
  4  5  1  0
 48 52  2  0
 50 51  1  0
  6  7  1  0
 30 27  1  0
 31 33  2  0
M  END

><pIC50 value against TTDS00095>
7.55284196865778

><pIC50 value against TTDC00159>
6.34678748622466

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0  2  0  0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  1
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.49894073778225

><pIC50 value against TTDC00159>
7.1001794975729

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.8042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 11  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 22  2  0     0  0
  7 12  2  0     0  0
  6 14  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDC00159>
7.35654732351381

$$$$

          11280715322D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    8.8542   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8417   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9875   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5667   -0.5917    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9792   -3.9000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -1.4250    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2625   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2917    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -1.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6917   -4.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.0542    0.0000 S   0  0  0  0  0  0           0  0  0
   14.5667   -1.8542    0.0000 S   0  0  0  0  0  0           0  0  0
   13.1375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21 13  2  0     0  0
 22  8  2  0     0  0
 16 23  1  6     0  0
 24 23  2  0     0  0
 11 25  1  6     0  0
 12 26  1  6     0  0
  9 27  1  1     0  0
 28 27  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 22  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDC00159>
7.60205999132796

$$$$

  CDK    9/16/09,9:55

 24 26  0  0  0  0  0  0  0  0999 V2000
   20.0066  -14.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7900  -14.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4800  -15.3718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1232  -14.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8307  -14.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0702  -15.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3588  -14.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0638  -16.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6408  -14.4944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745  -14.1969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9469  -15.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8333  -15.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9237  -16.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7256  -16.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1359  -15.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5873  -14.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0611  -17.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5721  -17.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069  -18.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7283  -18.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2139  -17.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8764  -17.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7518  -17.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647  -19.2667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 18 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.3767507096021

><pIC50 value against TTDC00159>
6.92081875395237

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.3417   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 20  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16 12  2  0     0  0
 17  7  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21  8  2  0     0  0
 22 13  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
  4  5  2  0     0  0
 17 16  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    1.0745    0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    4.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 10  2  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
 21  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 13 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  1  0  0  0
 21  3  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDC00159>
7

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   10.7331   -6.4944    0.0000 C   0  0
   11.4495   -6.0810    0.0000 C   0  0
   11.4466   -5.2505    0.0000 C   0  0
   10.7313   -4.8414    0.0000 C   0  0
   10.0182   -6.0815    0.0000 C   0  0
   10.0195   -5.2526    0.0000 C   0  0
    9.2315   -4.9952    0.0000 N   0  0
    8.7432   -5.6651    0.0000 C   0  0
    9.2304   -6.3362    0.0000 N   0  0
   12.1596   -4.8353    0.0000 C   0  0
   12.8756   -5.2451    0.0000 C   0  0
   13.5885   -4.8299    0.0000 C   0  0
   14.3045   -5.2397    0.0000 N   0  0
   13.5854   -4.0049    0.0000 O   0  0
   15.0174   -4.8245    0.0000 O   0  0
    7.9182   -5.6639    0.0000 C   0  0
    7.5068   -4.9489    0.0000 C   0  0
    6.6818   -4.9477    0.0000 C   0  0
    6.2717   -4.2327    0.0000 C   0  0
    5.4475   -4.2311    0.0000 C   0  0
    5.0331   -4.9455    0.0000 C   0  0
    5.4490   -5.6630    0.0000 C   0  0
    6.2719   -5.6610    0.0000 C   0  0
    9.2024   -7.1607    0.0000 C   0  0
    9.9024   -7.5972    0.0000 C   0  0
    9.8745   -8.4217    0.0000 N   0  0
    9.1436   -8.8045    0.0000 C   0  0
    9.1138   -9.6253    0.0000 C   0  0
    9.8119  -10.0656    0.0000 C   0  0
   10.5417   -9.6789    0.0000 C   0  0
   10.5735   -8.8519    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 10 11  2  0
  9 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  1  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDC00159>
8.06048074738138

$$$$

          11280715292D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.0750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5083    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 12  2  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDC00159>
5.55284196865778

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 21  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16  4  1  0     0  0
 17  5  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 27  1  0     0  0
 22  8  2  0     0  0
 23 14  2  0     0  0
 24 19  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
  4  6  2  0     0  0
 24 14  1  0     0  0
 23 20  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    5.0384   -0.5635    0.0000 N   0  0
   -0.1574    0.3687    0.0000 C   0  0
   -0.1492   -0.4641    0.0000 N   0  0
    1.2721    0.3936    0.0000 N   0  0
    4.1310    0.4185    0.0000 C   0  0
    0.5635   -1.6947    0.0000 C   0  0
    0.5511    0.7914    0.0000 C   0  0  1  0  0  0
    4.2305   -0.3895    0.0000 C   0  0
    2.7098   -0.4268    0.0000 N   0  0
    1.9806    0.8162    0.0000 C   0  0
    1.2803   -1.2845    0.0000 N   0  0
    2.7098   -1.2472    0.0000 C   0  0
   -0.1492   -1.2845    0.0000 C   0  0  1  0  0  0
    5.4445    0.1574    0.0000 C   0  0
    2.7015    0.4060    0.0000 C   0  0  2  0  0  0
    4.8893    0.7665    0.0000 C   0  0
    5.3947   -1.3094    0.0000 C   0  0
    3.4101    0.8287    0.0000 C   0  0
    1.9806   -1.6450    0.0000 C   0  0  2  0  0  0
    6.2151   -1.3715    0.0000 N   0  0
   -0.8784    0.7789    0.0000 O   0  0
    0.5635   -2.5275    0.0000 O   0  0
    1.9682    1.6366    0.0000 O   0  0
    3.4101   -1.6698    0.0000 O   0  0
    0.5387    1.6242    0.0000 C   0  0  2  0  0  0
    5.5439   -3.7457    0.0000 O   0  0
   -0.8701   -0.0415    0.0000 C   0  0
    5.5481   -2.9253    0.0000 C   0  0
    6.2442    0.3314    0.0000 C   0  0
    5.1337    1.5496    0.0000 C   0  0
   -0.8701   -1.6947    0.0000 C   0  0
    6.6295   -2.0925    0.0000 C   0  0
    6.7538   -0.7500    0.0000 C   0  0
    1.9682   -2.4778    0.0000 C   0  0
    6.2690   -2.5151    0.0000 C   0  0
    4.8354   -2.5151    0.0000 C   0  0
   -0.1823    2.0220    0.0000 C   0  0
    1.2472    2.0344    0.0000 C   0  0
    2.6767   -2.8880    0.0000 C   0  0
   -1.5786   -0.4641    0.0000 C   0  0
    4.1186   -2.9004    0.0000 C   0  0
    3.4101   -2.4902    0.0000 C   0  0
    5.9210    1.7361    0.0000 C   0  0
    6.4928    1.1270    0.0000 C   0  0
    7.5121   -1.0856    0.0000 C   0  0
    7.4375   -1.9060    0.0000 C   0  0
    6.9776   -2.9377    0.0000 C   0  0
   -1.5786   -1.2845    0.0000 C   0  0
   -0.1947    2.8424    0.0000 C   0  0
    1.0879    1.4941    0.0000 H   0  0
   -0.3800   -2.1435    0.0000 H   0  0
    3.0222    1.3609    0.0000 H   0  0
    2.5358   -2.3661    0.0000 H   0  0
    0.4382    2.5202    0.0000 H   0  0
  2  7  1  0
  3  2  1  0
  4 10  1  0
  5  8  2  0
  6 11  1  0
  7  4  1  0
  8  1  1  0
  9 15  1  0
 10 15  1  0
 11 19  1  0
 12  9  1  0
 13  3  1  0
 14  1  1  0
 15 18  1  6
 16 14  2  0
 17  1  1  0
 18  5  1  0
 19 12  1  0
 20 17  1  0
 21  2  2  0
 22  6  2  0
 23 10  2  0
 24 12  2  0
  7 25  1  6
 26 28  2  0
 27  3  1  0
 28 36  1  0
 29 14  1  0
 30 16  1  0
 13 31  1  1
 32 20  1  0
 33 20  1  0
 19 34  1  6
 35 28  1  0
 36 41  1  0
 37 25  1  0
 25 38  1  6
 39 34  1  0
 40 27  1  0
 41 42  1  0
 42 39  1  0
 43 44  1  0
 44 29  2  0
 45 33  1  0
 46 32  1  0
 47 35  1  0
 48 40  1  0
 49 37  1  0
 16  5  1  0
 46 45  1  0
 43 30  2  0
  6 13  1  0
 48 31  1  0
  7 50  1  1
 13 51  1  6
 15 52  1  1
 19 53  1  1
 25 54  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDC00159>
9.69897000433602

$$$$

  CDK    9/16/09,9:51

 23 24  0  0  0  0  0  0  0  0999 V2000
   13.6500  -17.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4750  -17.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7318  -16.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0625  -16.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3974  -16.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5167  -16.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1291  -16.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127  -16.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999  -16.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9140  -16.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151  -16.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0867  -15.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -17.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3113  -16.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432  -15.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6023  -17.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209  -16.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084  -17.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800  -18.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697  -18.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788  -18.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517  -16.1534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7679  -18.8734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 10 12  2  0  0  0  0 
  3  6  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 11 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
 11 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  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 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  2  0  0  0  0 
 17 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.36754270781528

><pIC50 value against TTDC00159>
5.08671609823958

$$$$

          11280715142D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.1542   -7.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8667   -8.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -6.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083  -10.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7 11  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 20 19  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.04575749056067

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

  CDK    9/16/09,9:44

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.6162    0.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -0.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715    1.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    3.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    2.5810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    2.1850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5  1  1  0  0  0  0 
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.24412514432751

><pIC50 value against TTDC00159>
6.49485002168009

$$$$

          11280714462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12 10  2  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  3  2  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDC00159>
6

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    2.4166   -1.0699    0.0000 N   0  0
    5.2545   -1.0328    0.0000 C   0  0
    6.4070   -1.7019    0.0000 N   0  0
    1.6978   -3.9202    0.0000 C   0  0
    3.8335   -2.6561    0.0000 N   0  0
    3.1023   -0.6485    0.0000 C   0  0
    2.4166   -3.4494    0.0000 N   0  0
    0.9832   -2.6809    0.0000 N   0  0
    5.5890   -1.7887    0.0000 C   0  0
    0.9832   -1.0823    0.0000 C   0  0
    3.8335   -3.5071    0.0000 C   0  0
    1.6771   -0.6692    0.0000 C   0  0  2  0  0  0
    3.8211   -1.0534    0.0000 C   0  0  2  0  0  0
    6.5722   -0.9047    0.0000 C   0  0
    5.8617   -0.4998    0.0000 C   0  0
    0.9832   -3.5071    0.0000 C   0  0  2  0  0  0
    0.9832   -1.8837    0.0000 C   0  0
    4.5356   -0.6362    0.0000 C   0  0
    3.1229   -3.9202    0.0000 C   0  0  2  0  0  0
    1.6978   -4.7381    0.0000 O   0  0
    6.6714   -5.1553    0.0000 C   0  0
    0.2644   -0.6816    0.0000 O   0  0
    3.1023    0.1693    0.0000 O   0  0
    4.5398   -3.9202    0.0000 O   0  0
    6.6590   -5.9526    0.0000 O   0  0
    6.9564   -2.3216    0.0000 O   0  0
    1.6771    0.1570    0.0000 C   0  0  2  0  0  0
    5.9608   -4.7381    0.0000 N   0  0
    0.2768   -2.2679    0.0000 C   0  0
    7.2910   -0.4998    0.0000 C   0  0
    5.8617    0.3305    0.0000 C   0  0
    0.2768   -3.9078    0.0000 C   0  0
    3.1147   -4.7381    0.0000 C   0  0
    7.3654   -4.7505    0.0000 C   0  0
    5.2545   -5.1553    0.0000 C   0  0
    0.9666    0.5535    0.0000 C   0  0
    2.3836    0.5700    0.0000 C   0  0
    6.9440   -3.1395    0.0000 C   0  0
    3.8335   -5.1553    0.0000 C   0  0
    4.5398   -4.7381    0.0000 C   0  0
   -0.4544   -2.6809    0.0000 C   0  0
    7.2910    0.3305    0.0000 C   0  0
    6.5722    0.7518    0.0000 C   0  0
    0.9542    1.3838    0.0000 C   0  0
   -0.4544   -3.5071    0.0000 C   0  0
    2.3596   -0.2057    0.0000 H   0  0
    3.8741   -0.2301    0.0000 H   0  0
    0.9798   -4.3321    0.0000 H   0  0
    3.8095   -4.3777    0.0000 H   0  0
    1.6689    0.9819    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 39  1  0
 41 29  1  0
 42 43  2  0
 43 31  1  0
 44 36  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 42 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDC00159>
5.69897000433602

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5144   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -3.8783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -4.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -3.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -2.7035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -4.1315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -6.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -6.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -7.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -6.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.13076828026902

><pIC50 value against TTDC00159>
6.95860731484177

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    0.7580   -1.2220    0.0000 N   0  0
    3.6038   -1.1847    0.0000 C   0  0
    4.7513   -1.8558    0.0000 N   0  0
    0.0373   -4.0802    0.0000 C   0  0
    2.1789   -2.8127    0.0000 N   0  0
    1.4581   -0.7995    0.0000 C   0  0
    0.7580   -3.6080    0.0000 N   0  0
   -0.6669   -2.8458    0.0000 N   0  0
    3.9311   -1.9428    0.0000 C   0  0
   -0.6835   -1.2345    0.0000 C   0  0
    2.1789   -3.6660    0.0000 C   0  0
    0.0166   -0.8202    0.0000 C   0  0  2  0  0  0
    2.1623   -1.2054    0.0000 C   0  0  2  0  0  0
    4.9253   -1.0563    0.0000 C   0  0
    4.2169   -0.6504    0.0000 C   0  0
   -0.6669   -3.6660    0.0000 C   0  0  2  0  0  0
   -0.6835   -2.0422    0.0000 C   0  0
    2.8831   -0.7871    0.0000 C   0  0
    1.4706   -4.0802    0.0000 C   0  0  2  0  0  0
    0.0373   -4.9004    0.0000 O   0  0
   -1.4043   -0.8326    0.0000 O   0  0
    1.4415    0.0207    0.0000 O   0  0
    2.8997   -4.0802    0.0000 O   0  0
    4.3164   -4.9004    0.0000 C   0  0
    4.3164   -4.1009    0.0000 O   0  0
    5.3105   -2.4772    0.0000 O   0  0
    0.0166    0.0083    0.0000 C   0  0  2  0  0  0
   -1.3877   -2.4274    0.0000 C   0  0
    5.0247   -5.3188    0.0000 O   0  0
    5.6460   -0.6504    0.0000 C   0  0
    4.2169    0.1822    0.0000 C   0  0
   -1.3877   -4.0678    0.0000 C   0  0
    1.4581   -4.9004    0.0000 C   0  0
    3.6038   -5.3188    0.0000 C   0  0
   -0.7042    0.4059    0.0000 C   0  0
    0.7249    0.4225    0.0000 C   0  0
    5.3105   -3.2973    0.0000 C   0  0
    5.7455   -4.9004    0.0000 C   0  0
    2.8997   -4.9004    0.0000 C   0  0
    2.1789   -5.3188    0.0000 C   0  0
   -2.1084   -2.8458    0.0000 C   0  0
    5.6460    0.1822    0.0000 C   0  0
    4.9253    0.6047    0.0000 C   0  0
   -0.7042    1.2385    0.0000 C   0  0
   -2.1084   -3.6660    0.0000 C   0  0
    0.6988   -0.3563    0.0000 H   0  0
    2.2199   -0.3824    0.0000 H   0  0
   -0.6765   -4.4909    0.0000 H   0  0
    2.1548   -4.5412    0.0000 H   0  0
    0.0063    0.8332    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 40  1  0
 40 33  1  0
 41 28  1  0
 42 43  2  0
 43 31  1  0
 44 35  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 42 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDC00159>
7.13076828026902

$$$$

  SciTegic01161211232D

 25 27  0  0  0  0            999 V2000
   11.1356   -2.4754    0.0000 S   0  0
   11.7796   -1.9609    0.0000 C   0  0
   11.4918   -1.1876    0.0000 C   0  0
   10.6651   -1.2248    0.0000 C   0  0
   10.4490   -2.0201    0.0000 C   0  0
   12.4927   -2.3757    0.0000 C   0  0
   12.4899   -3.2007    0.0000 O   0  0
   13.2085   -1.9656    0.0000 C   0  0
   13.9216   -2.3805    0.0000 F   0  0
   13.2113   -1.1406    0.0000 F   0  0
   13.8828   -1.4856    0.0000 F   0  0
    9.6759   -2.3077    0.0000 C   0  0
    8.9869   -1.8539    0.0000 O   0  0
    8.3424   -2.3688    0.0000 N   0  0
    8.6330   -3.1410    0.0000 C   0  0
    9.4571   -3.1031    0.0000 N   0  0
    8.1793   -3.8300    0.0000 C   0  0
    7.3557   -3.7815    0.0000 S   0  0
    6.9019   -4.4705    0.0000 C   0  0
    6.6375   -3.3667    0.0000 O   0  0
    7.5667   -2.9792    0.0000 O   0  0
    6.0801   -4.5125    0.0000 C   0  0
    5.8614   -5.3080    0.0000 C   0  0
    6.5505   -5.7618    0.0000 C   0  0
    7.1948   -5.2467    0.0000 S   0  0
  2  6  1  0
  6  7  2  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
 19 22  2  0
  5  1  1  0
  8 11  1  0
 12 13  1  0
  1  2  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
M  END

><pIC50 value against TTDS00095>
5.41005039867429

><pIC50 value against TTDC00159>
7.45593195564972

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.4083    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1250    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  8  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  5  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4  6  1  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.09528445472132

><pIC50 value against TTDC00159>
7.09528445472132

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    0.7023   -0.4823    0.0000 N   0  0
    3.5454   -0.4485    0.0000 C   0  0
    4.7004   -1.1169    0.0000 N   0  0
   -0.0084   -3.3296    0.0000 C   0  0
    2.1366   -2.0731    0.0000 N   0  0
    1.4004   -0.0635    0.0000 C   0  0
    0.7023   -2.8600    0.0000 N   0  0
   -0.7319   -2.1069    0.0000 N   0  0
    3.8838   -1.1973    0.0000 C   0  0
   -0.7446   -0.4993    0.0000 C   0  0
    2.1366   -2.9319    0.0000 C   0  0
   -0.0254   -0.0804    0.0000 C   0  0  2  0  0  0
    2.1196   -0.4612    0.0000 C   0  0  2  0  0  0
    4.8738   -0.3089    0.0000 C   0  0
    4.1631    0.1015    0.0000 C   0  0
   -0.7319   -2.9235    0.0000 C   0  0  2  0  0  0
   -0.7319   -1.2989    0.0000 C   0  0
    2.8304   -0.0423    0.0000 C   0  0
    1.4131   -3.3296    0.0000 C   0  0  2  0  0  0
   -0.0211   -4.1673    0.0000 O   0  0
   -1.4596   -0.0804    0.0000 O   0  0
    1.3877    0.7573    0.0000 O   0  0
    2.8473   -3.3296    0.0000 O   0  0
    4.9754   -4.5735    0.0000 C   0  0
    5.2589   -1.7388    0.0000 O   0  0
    4.9754   -5.4069    0.0000 C   0  0
   -0.0338    0.7573    0.0000 C   0  0  2  0  0  0
   -1.4427   -1.6881    0.0000 C   0  0
    5.5889    0.1015    0.0000 C   0  0
    4.1631    0.9265    0.0000 C   0  0
   -1.4427   -3.3296    0.0000 C   0  0
    1.4131   -4.1673    0.0000 C   0  0
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   -0.7573    1.1550    0.0000 C   0  0
    0.6770    1.1761    0.0000 C   0  0
    5.2546   -2.5554    0.0000 C   0  0
    2.1239   -4.5735    0.0000 C   0  0
    3.5454   -4.5735    0.0000 C   0  0
   -2.1534   -2.1069    0.0000 C   0  0
    2.8431   -4.1673    0.0000 C   0  0
    6.3758   -4.5565    0.0000 C   0  0
    5.5889    0.9265    0.0000 C   0  0
    4.8738    1.3454    0.0000 C   0  0
   -0.7615    1.9927    0.0000 C   0  0
   -2.1534   -2.9235    0.0000 C   0  0
    0.6522    0.3902    0.0000 H   0  0
    2.1683    0.3624    0.0000 H   0  0
   -0.7288   -3.7485    0.0000 H   0  0
    2.1013   -3.7847    0.0000 H   0  0
   -0.0461    1.5822    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25  3  1  0
 26 24  2  0
 12 27  1  6
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 24  1  0
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 25  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 33  1  0
 43 44  2  0
 44 30  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 43 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
5.83863199776503

><pIC50 value against TTDC00159>
5.83863199776503

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.0083   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12 15  2  0     0  0
 13  1  1  0     0  0
 14 21  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
  6  2  1  0     0  0
 22 24  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22914798835786

><pIC50 value against TTDC00159>
7.22914798835786

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.6417   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -5.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2250   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -5.4417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4958   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
  3  4  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDC00159>
6.74232142513082

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   11.3833   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3833   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0954   -7.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8074   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8074   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0954   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5230   -5.9563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2363   -6.3709    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9520   -5.9604    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6669   -6.3742    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9561   -5.1346    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3818   -5.9624    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5212   -7.6052    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0954   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3809   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6677   -8.4206    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9537   -8.8324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9533   -9.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6728  -10.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3838   -9.6564    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0940  -10.0649    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8069   -9.6497    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2403  -10.0697    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2414  -10.8947    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  1  0     0  0
  5  6  2  0     0  0
  4 13  2  0     0  0
  3 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  3  4  1  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
 20 21  1  0     0  0
  9 11  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 18 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDC00159>
6.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.0792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8042   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 15  9  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDC00159>
6.27572413039921

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    2.4754   -0.6883    0.0000 N   0  0
    5.3240   -0.6759    0.0000 C   0  0
    6.4808   -1.3434    0.0000 N   0  0
    1.7539   -3.5576    0.0000 C   0  0
    3.8976   -2.3012    0.0000 N   0  0
    3.1637   -0.2903    0.0000 C   0  0
    2.4754   -3.0891    0.0000 N   0  0
    1.0366   -2.3179    0.0000 N   0  0
    5.6598   -1.4305    0.0000 C   0  0
    1.0325   -0.7090    0.0000 C   0  0
    3.8976   -3.1513    0.0000 C   0  0
    1.7332   -0.2903    0.0000 C   0  0  2  0  0  0
    3.8810   -0.6883    0.0000 C   0  0  2  0  0  0
    6.6467   -0.5224    0.0000 C   0  0
    5.9335   -0.1161    0.0000 C   0  0
    1.0366   -3.1513    0.0000 C   0  0  2  0  0  0
    1.0325   -1.5093    0.0000 C   0  0
    4.6025   -0.2737    0.0000 C   0  0
    3.1844   -3.5576    0.0000 C   0  0  2  0  0  0
    1.7539   -4.3786    0.0000 O   0  0
    0.3152   -0.3027    0.0000 O   0  0
    6.0330   -4.3786    0.0000 C   0  0
    3.1637    0.5473    0.0000 O   0  0
    4.6067   -3.5576    0.0000 O   0  0
    6.0247   -3.5742    0.0000 O   0  0
    7.0323   -1.9447    0.0000 O   0  0
    1.7332    0.5307    0.0000 C   0  0  2  0  0  0
    0.3276   -1.8949    0.0000 C   0  0
    6.7462   -4.7933    0.0000 O   0  0
    7.3682   -0.1161    0.0000 C   0  0
    5.9335    0.7049    0.0000 C   0  0
    0.3276   -3.5576    0.0000 C   0  0
    3.1762   -4.3786    0.0000 C   0  0
    5.3240   -4.7933    0.0000 C   0  0
    1.0118    0.9329    0.0000 C   0  0
    2.4423    0.9536    0.0000 C   0  0
    7.0199   -2.7864    0.0000 C   0  0
    4.6067   -4.3786    0.0000 C   0  0
    3.8976   -4.7933    0.0000 C   0  0
   -0.3856   -2.3179    0.0000 C   0  0
    6.6467    1.1195    0.0000 C   0  0
    7.3682    0.7173    0.0000 C   0  0
    1.0076    1.7539    0.0000 C   0  0
   -0.3856   -3.1513    0.0000 C   0  0
    2.4154    0.1736    0.0000 H   0  0
    3.9389    0.1347    0.0000 H   0  0
    1.0387   -3.9763    0.0000 H   0  0
    3.8696   -4.0171    0.0000 H   0  0
    1.7212    1.3556    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 39  1  0
 39 33  1  0
 40 28  1  0
 41 31  1  0
 42 41  2  0
 43 35  1  0
 44 40  1  0
 14  3  1  0
  4  7  1  0
 32 44  1  0
 42 30  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 27 49  1  1
M  END

><pIC50 value against TTDS00095>
6.54975089168064

><pIC50 value against TTDC00159>
6.54975089168064

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
    7.9027   -6.8125    0.0000 C   0  0
    7.9016   -7.6398    0.0000 C   0  0
    8.6164   -8.0527    0.0000 C   0  0
    9.3328   -7.6394    0.0000 C   0  0
    8.6146   -6.3997    0.0000 C   0  0
    8.6121   -5.5747    0.0000 O   0  0
    7.8964   -5.1643    0.0000 C   0  0
    7.8940   -4.3393    0.0000 C   0  0
    8.6072   -3.9247    0.0000 C   0  0
    9.3303   -6.8101    0.0000 C   0  0
    9.3229   -4.3351    0.0000 C   0  0
   10.0435   -6.3954    0.0000 N   0  0
   10.7592   -6.8057    0.0000 C   0  0
   11.4724   -6.3911    0.0000 C   0  0
   10.7617   -7.6307    0.0000 O   0  0
   12.1882   -6.8014    0.0000 C   0  0
   11.4699   -5.5661    0.0000 O   0  0
   10.7542   -5.1557    0.0000 C   0  0
   10.0410   -5.5704    0.0000 C   0  0
    9.3253   -5.1601    0.0000 C   0  0
   12.9014   -6.3867    0.0000 C   0  0
   13.6171   -6.7971    0.0000 C   0  0
   14.3303   -6.3824    0.0000 C   0  0
   15.0460   -6.7927    0.0000 C   0  0
   15.7592   -6.3781    0.0000 C   0  0
   16.4750   -6.7884    0.0000 N   0  0
   15.7567   -5.5531    0.0000 O   0  0
   17.1882   -6.3737    0.0000 O   0  0
  5  6  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
  6  7  1  0
 14 16  1  0
  3  4  2  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  4 10  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
 16 21  1  0
 10  5  2  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
 11 20  1  0
 23 24  1  0
  5  1  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
6.35753547975788

><pIC50 value against TTDC00159>
5.90308998699194

$$$$

          02180811102D 1   1.00000     0.00000     0

 56 60  0     1  0            999 V2000
   -3.9139   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9151   -3.7398    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2003   -4.1527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2021   -2.4997    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4867   -2.9088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859   -3.7357    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7706   -4.1466    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0556   -3.7319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0604   -2.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7763   -2.4947    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3395   -4.1416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3733   -3.7263    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0894   -4.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0879   -4.9594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8032   -5.3691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5170   -4.9537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5111   -4.1245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7953   -3.7186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2336   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2379   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9459   -4.9463    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -5.3550    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3748   -4.9388    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0915   -5.3476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8038   -4.9314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5204   -5.3401    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7995   -4.1064    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2327   -4.9239    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9493   -5.3327    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6285   -2.5001    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1984   -4.9777    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6668   -6.1800    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9565   -6.5982    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3855   -6.5907    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6616   -4.9165    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3782   -5.3252    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0905   -4.9090    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8071   -5.3178    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5195   -4.9016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2361   -5.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9484   -4.8941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6650   -5.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3773   -4.8866    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0939   -5.2954    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3730   -4.0617    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8062   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5614   -5.2057    0.0000 S   0  0  0  0  0  0           0  0  0
   18.1102   -4.5897    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6940   -3.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8879   -4.0532    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9311   -4.6716    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2664   -5.4258    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0865   -5.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5688   -4.8376    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2252   -4.0829    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4061   -4.0043    0.0000 C   0  0  0  0  0  0           0  0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  1 30  1  0     0  0
  6  7  1  4     0  0
  3 31  2  0     0  0
 14 15  1  0     0  0
 22 32  1  1     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
  7  8  2  0     0  0
 29 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5  4  2  0     0  0
 36 37  1  0     0  0
 17 18  2  0     0  0
 37 38  1  0     0  0
 18 13  1  0     0  0
 38 39  1  0     0  0
  8  9  1  0     0  0
 39 40  1  0     0  0
 16 19  1  0     0  0
 40 41  1  0     0  0
  4  1  1  0     0  0
 41 42  1  0     0  0
 19 20  2  0     0  0
 42 43  1  0     0  0
  9 10  2  0     0  0
 43 44  1  0     0  0
 19 21  1  0     0  0
 43 45  2  0     0  0
 10  5  1  0     0  0
 44 46  1  0     0  0
 46 47  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 50  1  0     0  0
 50 46  2  0     0  0
 23 24  1  0     0  0
 48 51  1  0     0  0
  2  3  1  0     0  0
 51 52  2  0     0  0
 24 25  1  0     0  0
 52 53  1  0     0  0
 11 12  1  0     0  0
 53 54  2  0     0  0
 25 26  1  0     0  0
 54 55  1  0     0  0
  5  6  1  0     0  0
 55 56  2  0     0  0
 56 51  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDC00159>
6.56863623584101

$$$$

          11280715552D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.6083   -1.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8958   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6083   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8958   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3250   -2.6125    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5292   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6083   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8958   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2417   -3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2417   -4.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -5.0833    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  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDC00159>
7.53760200210104

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.5625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  4  1  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  5  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDC00159>
8.50863830616573

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.3625   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  2  0     0  0
  6 13  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  6 12  1  0     0  0
  5 15  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.61978875828839

><pIC50 value against TTDC00159>
6.61978875828839

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    8.4963  -22.4301    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2099  -22.0170    0.0000 C   0  0  2  0  0  0           0  0  0
    9.9235  -22.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6371  -22.0129    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3507  -22.4218    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0643  -22.0087    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7779  -22.4176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4915  -22.0045    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2081  -21.1907    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9228  -20.7761    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9210  -19.9498    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6393  -21.1876    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6356  -19.5351    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3466  -19.1168    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0525  -20.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2199  -18.8210    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7803  -22.0179    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4973  -23.2564    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0652  -22.4318    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1303  -23.2514    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5252  -23.8168    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3835  -21.9664    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7085  -23.6997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5935  -22.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2960  -22.9851    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
  1 17  1  0     0  0
  2  9  1  1     0  0
  1 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 19 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 12  2  0     0  0
 22 24  1  0     0  0
  1  2  1  0     0  0
 23 25  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.04575749056067

><pIC50 value against TTDC00159>
6.07572071393812

$$$$

  SciTegic10121214052D

 47 49  0  0  1  0            999 V2000
    0.0913    0.3691    0.0000 C   0  0
    0.1037   -0.4645    0.0000 N   0  0
    1.5221    0.3940    0.0000 N   0  0
    0.8129   -1.6963    0.0000 C   0  0
    0.8005    0.7921    0.0000 C   0  0  1  0  0  0
    1.5346   -1.2857    0.0000 N   0  0
    2.9654   -0.4272    0.0000 N   0  0
    2.2314    0.8170    0.0000 C   0  0
    2.9654   -1.2484    0.0000 C   0  0
    0.1037   -1.2857    0.0000 C   0  0  1  0  0  0
    2.9406    0.4064    0.0000 C   0  0  2  0  0  0
    2.2314   -1.6466    0.0000 C   0  0  2  0  0  0
   -0.6304    0.7797    0.0000 O   0  0
    0.8129   -2.5300    0.0000 O   0  0
    2.2189    1.6382    0.0000 O   0  0
    3.6622   -1.6714    0.0000 O   0  0
    0.7880    1.6258    0.0000 C   0  0  2  0  0  0
    5.8023   -3.7493    0.0000 O   0  0
   -0.6179   -0.0539    0.0000 C   0  0
    3.6622    0.8295    0.0000 C   0  0
    5.8023   -2.9281    0.0000 C   0  0
    4.3839    0.4189    0.0000 C   0  0
    5.0931    0.8419    0.0000 O   0  0
    5.8147    0.4562    0.0000 C   0  0
   -0.6179   -1.6963    0.0000 C   0  0
    2.2189   -2.4802    0.0000 C   0  0
    6.5239   -2.5175    0.0000 C   0  0
    5.0931   -2.5175    0.0000 C   0  0
    0.0664    2.0239    0.0000 C   0  0
    1.4973    2.0364    0.0000 C   0  0
    5.8272   -0.3774    0.0000 C   0  0
    6.5239    0.8792    0.0000 C   0  0
    2.9406   -2.8908    0.0000 C   0  0
   -1.3271   -0.4645    0.0000 C   0  0
    4.3714   -2.9032    0.0000 C   0  0
    3.6622   -2.4926    0.0000 C   0  0
    7.2332   -2.9406    0.0000 C   0  0
   -1.3271   -1.2857    0.0000 C   0  0
    0.0539    2.8451    0.0000 C   0  0
    7.2456    0.4811    0.0000 C   0  0
    6.5488   -0.7756    0.0000 C   0  0
    7.2580   -0.3526    0.0000 C   0  0
    0.1103    1.2440    0.0000 H   0  0
    0.1006   -2.1107    0.0000 H   0  0
    2.9986    1.2294    0.0000 H   0  0
    2.7601   -2.2799    0.0000 H   0  0
    0.7795    2.4508    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6  4  1  0
  7 11  1  0
  8  3  1  0
  9  7  1  0
 10  2  1  0
 11  8  1  0
 12  6  1  0
 13  1  2  0
 14  4  2  0
 15  8  2  0
 16  9  2  0
  5 17  1  6
 18 21  2  0
 19  2  1  0
 11 20  1  6
 21 28  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 10 25  1  1
 12 26  1  6
 27 21  1  0
 28 35  1  0
 29 17  1  0
 17 30  1  6
 31 24  2  0
 32 24  1  0
 33 26  1  0
 34 19  1  0
 35 36  1  0
 36 33  1  0
 37 27  1  0
 38 34  1  0
 39 29  1  0
 40 32  2  0
 41 31  1  0
 42 40  1  0
 38 25  1  0
  9 12  1  0
 41 42  2  0
  5 43  1  1
 10 44  1  6
 11 45  1  1
 12 46  1  1
 17 47  1  1
M  END

><pIC50 value against TTDS00095>
7.46852108295774

><pIC50 value against TTDC00159>
7.46852108295774

$$$$

  CDK    9/16/09,9:55

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.8090   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -3.5272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -2.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -4.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -2.7934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -2.4819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -3.9250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -3.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -3.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -2.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -4.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -5.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837   -6.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -6.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -5.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249   -5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -8.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738   -8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442   -8.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175   -7.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  7 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  2  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.31875876262441

><pIC50 value against TTDC00159>
8.15490195998574

$$$$

  SciTegic06141115222D

 20 20  0  0  0  0            999 V2000
    2.2695   -6.7308    0.0000 C   0  0
    2.2700   -5.9024    0.0000 C   0  0
    2.9878   -5.4838    0.0000 C   0  0
    2.9819   -4.6537    0.0000 C   0  0
    3.6998   -4.2350    0.0000 C   0  0
    3.6980   -3.4026    0.0000 C   0  0
    1.5517   -7.1495    0.0000 O   0  0
    2.9932   -7.1423    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1355   -3.3977    0.0000 C   0  0
    5.1412   -4.2277    0.0000 C   0  0
    5.8586   -4.6373    0.0000 C   0  0
    6.5765   -4.2188    0.0000 C   0  0
    6.5770   -3.3903    0.0000 C   0  0
    5.8534   -2.9789    0.0000 C   0  0
    2.9953   -7.9748    0.0000 O   0  0
    4.4132   -2.1575    0.0000 O   0  5
    7.2930   -4.6305    0.0000 N   0  0
    8.0078   -4.2159    0.0000 C   0  0
    7.2945   -5.4569    0.0000 C   0  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
  2  3  1  0
 13 18  1  0
  3  4  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDC00159>
5.65757731917779

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1417    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875    1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 13  2  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  7  2  1  0     0  0
  6  9  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.24795155218056

><pIC50 value against TTDC00159>
7.24795155218056

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.3250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0500    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3083    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  4  1  0     0  0
 18 22  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
  5  7  2  0     0  0
  6 11  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.00436480540245

><pIC50 value against TTDC00159>
6.00436480540245

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.26760624017703

><pIC50 value against TTDC00159>
7.26760624017703

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
   -1.5985  -17.0501    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8848  -16.6369    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1711  -17.0460    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5426  -16.6328    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2564  -17.0418    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9701  -16.6286    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6838  -17.0376    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3975  -16.6243    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8866  -15.8105    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1719  -15.3957    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1737  -14.5693    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5447  -15.8073    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5411  -14.1545    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2522  -13.7361    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9580  -14.8680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1253  -13.4403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3148  -16.6378    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5975  -17.8765    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0300  -17.0518    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7896  -16.7166    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3393  -17.3314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9269  -18.0467    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1201  -17.8737    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  2  0     0  0
  1  2  1  0     0  0
 11 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
  1 17  1  0     0  0
  2  9  1  1     0  0
  1 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.91721462968355

><pIC50 value against TTDC00159>
5.98716277529483

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8917  -16.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042  -16.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042  -17.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -17.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167  -16.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0958  -17.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542  -15.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9500  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -18.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -16.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -17.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500  -15.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708  -16.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083  -17.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833  -15.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -18.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -17.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -18.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -15.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -14.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
  5  4  1  0     0  0
 19 17  2  0     0  0
 30 26  2  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.67985371388895

><pIC50 value against TTDC00159>
5.67985371388895

$$$$

          11280715092D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    6.8750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3125   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  6 13  1  0     0  0
  7 11  2  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
  4  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.58838029403677

><pIC50 value against TTDC00159>
5.58838029403677

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -0.6375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6375   -6.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5000   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.83863199776503

><pIC50 value against TTDC00159>
6.83863199776503

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.5777   -3.5632    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2852   -3.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1398   -2.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3398   -2.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9969   -3.0082    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1273   -5.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8384   -4.7536    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8636   -3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1801   -3.5222    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0150   -3.5262    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0812   -4.3324    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7678   -4.8369    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6721   -5.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8923   -6.0301    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5223   -5.1774    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4969   -5.9852    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1827   -6.4130    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3609   -6.1914    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5011   -4.3986    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2484   -4.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9775   -4.3806    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7226   -4.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4580   -4.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2030   -4.7743    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9363   -4.3365    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6791   -4.7563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6870   -5.6054    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4334   -6.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1676   -5.5851    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1532   -4.7286    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4067   -4.3148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6810   -3.0721    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4412   -4.7062    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7313   -5.0859    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7242   -6.9997    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0306   -4.6503    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7162   -2.4780    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5736   -6.9710    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7694   -6.3742    0.0000 O   0  0  0  0  0  0           0  0  0
 12 19  1  1     0  0
  2 10  1  0     0  0
 19 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  7  6  1  1     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  7 15  1  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 16  1  0     0  0
 10 32  2  0     0  0
  3  4  1  0     0  0
  6 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 17 35  1  0     0  0
  8  1  1  0     0  0
 34 36  1  0     0  0
  8  9  2  0     0  0
  2 37  1  1     0  0
 13 18  2  0     0  0
 17 38  1  0     0  0
  4  5  1  0     0  0
 16 39  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDC00159>
7.61978875828839

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.4375   -6.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9500   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  4  1  0     0  0
 13  9  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.17848647159523

><pIC50 value against TTDC00159>
5.17848647159523

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    3.6692    0.4348    0.0000 C   0  0
    0.1036   -0.0248    0.0000 C   0  0
    0.1160   -0.8490    0.0000 N   0  0
    2.9610    0.0207    0.0000 C   0  0  1  0  0  0
    1.5323    0.0082    0.0000 N   0  0
    2.9610   -0.7993    0.0000 N   0  0
    2.2405    0.4182    0.0000 C   0  0
    3.6568    1.2631    0.0000 C   0  0
    0.8241   -2.0872    0.0000 C   0  0
    0.8117    0.4058    0.0000 C   0  0  1  0  0  0
    1.5447   -1.6690    0.0000 N   0  0
    2.9610   -1.6275    0.0000 C   0  0
    0.1160   -1.6690    0.0000 C   0  0  1  0  0  0
    4.3773    1.6730    0.0000 C   0  0
    3.2468    1.9712    0.0000 N   0  0
    4.3898    0.0331    0.0000 C   0  0
    5.0979    0.4555    0.0000 N   0  0
    2.2405   -2.0375    0.0000 C   0  0  2  0  0  0
   -0.6170    0.3851    0.0000 O   0  0
    5.0979    1.2796    0.0000 C   0  0
    2.2280    1.2424    0.0000 O   0  0
    0.8241   -2.9113    0.0000 O   0  0
    3.6692   -2.0541    0.0000 O   0  0
    0.7993    1.2258    0.0000 C   0  0  2  0  0  0
    5.7937   -4.1413    0.0000 O   0  0
   -0.6170   -0.4348    0.0000 C   0  0
    5.8061   -3.3089    0.0000 C   0  0
    2.7126    2.4060    0.0000 C   0  0
    3.0853    2.8036    0.0000 C   0  0
    4.3649    2.5054    0.0000 C   0  0
   -0.6170   -2.0872    0.0000 C   0  0
    2.2280   -2.8616    0.0000 C   0  0
    5.8061    1.6855    0.0000 C   0  0
    6.5267   -2.8989    0.0000 C   0  0
    5.0979   -2.8947    0.0000 C   0  0
    0.0787    1.6358    0.0000 C   0  0
    1.5075    1.6606    0.0000 C   0  0
    2.9486   -3.2799    0.0000 C   0  0
   -1.3127   -0.8490    0.0000 C   0  0
    4.3773   -3.2965    0.0000 C   0  0
    3.6692   -2.8741    0.0000 C   0  0
    2.1535    2.7788    0.0000 C   0  0
    1.7311    2.3978    0.0000 C   0  0
    5.0855    2.9196    0.0000 C   0  0
    7.2348   -3.3337    0.0000 C   0  0
   -1.3127   -1.6690    0.0000 C   0  0
    0.0663    2.4557    0.0000 C   0  0
    5.7937    2.5054    0.0000 C   0  0
    1.5696    3.2260    0.0000 C   0  0
    3.8080   -0.3630    0.0000 H   0  0
    1.2731    1.2149    0.0000 H   0  0
   -0.1201   -2.5336    0.0000 H   0  0
    2.8391   -2.7181    0.0000 H   0  0
    0.3533    2.0209    0.0000 H   0  0
  2 10  1  0
  3  2  1  0
  4  1  1  1
  5  7  1  0
  6  4  1  0
  7  4  1  0
  8  1  2  0
  9 11  1  0
 10  5  1  0
 11 18  1  0
 12  6  1  0
 13  3  1  0
 14  8  1  0
 15  8  1  0
 16  1  1  0
 17 16  2  0
 18 12  1  0
 19  2  2  0
 20 17  1  0
 21  7  2  0
 22  9  2  0
 23 12  2  0
 10 24  1  6
 25 27  2  0
 26  3  1  0
 27 35  1  0
 28 15  1  0
 29 15  1  0
 30 14  1  0
 13 31  1  1
 18 32  1  6
 33 20  1  0
 34 27  1  0
 35 40  1  0
 36 24  1  0
 24 37  1  6
 38 32  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 29  1  0
 43 28  1  0
 44 30  2  0
 45 34  1  0
 46 39  1  0
 47 36  1  0
 48 33  2  0
 49 42  1  0
 14 20  2  0
 44 48  1  0
 43 49  1  0
  9 13  1  0
 46 31  1  0
  4 50  1  6
 10 51  1  1
 13 52  1  6
 18 53  1  1
 24 54  1  1
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDC00159>
7.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 28  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  1  1  0     0  0
 21 10  1  0     0  0
 22  6  2  0     0  0
 23 18  1  0     0  0
 24 27  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 14  2  0     0  0
 30 18  2  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 29  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
  5  4  2  0     0  0
  7 10  1  0     0  0
  8 24  1  0     0  0
 38 35  1  0     0  0
 30 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDC00159>
6

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8208   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.9333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.62893213772826

><pIC50 value against TTDC00159>
5.62893213772826

$$$$

          11280715202D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  3  7  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDC00159>
5.95860731484178

$$$$

          11280715302D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    1.0375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 15  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDC00159>
5.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 20  1  0     0  0
  5 11  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16  9  1  0     0  0
 17 18  2  0     0  0
 18  4  1  0     0  0
 19 15  1  0     0  0
 16 20  1  6     0  0
 21 10  1  0     0  0
 22 35  1  0     0  0
 23  1  2  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 13  2  0     0  0
 27 22  2  0     0  0
 28  5  1  0     0  0
  7 29  1  6     0  0
 30  2  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 14 33  1  1     0  0
 21 34  1  6     0  0
 35 40  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 28  1  0     0  0
 39 34  1  0     0  0
 40 42  1  0     0  0
 41 30  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 32  2  0     0  0
 45 41  1  0     0  0
 46 36  1  0     0  0
 45 33  1  0     0  0
 13 21  1  0     0  0
 17  5  1  0     0  0
 43 31  2  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
10

><pIC50 value against TTDC00159>
10

$$$$

          05080814042D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.3081  -14.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0245  -14.3852    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0216  -13.5547    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3063  -13.1455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4068  -14.3857    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4055  -13.5567    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1935  -13.2994    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6818  -13.9693    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1955  -14.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4472  -12.5144    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5068  -13.9681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9203  -14.6820    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7346  -13.1395    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4506  -13.5493    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1635  -13.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8795  -13.5439    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1604  -12.3091    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5924  -13.1287    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7436  -14.6816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1570  -15.3947    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7455  -16.1107    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9163  -16.1093    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5065  -15.3957    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1581  -16.8251    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5750  -17.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4449  -17.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8712  -16.4102    0.0000 C   0  0  0  0  0  0           0  0  0
  3 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.63827216398241

><pIC50 value against TTDC00159>
6.74472749489669

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -0.8708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16 15  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDC00159>
6.67778070526608

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -1.2083    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.4089353929735

><pIC50 value against TTDC00159>
6.4089353929735

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.4250   -3.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18  7  2  0     0  0
 19 11  2  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 16  2  0     0  0
 24 15  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
  5  4  2  0     0  0
 24 23  1  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

          11280715532D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.8958   -8.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8958   -9.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6079   -9.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3199   -9.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3199   -8.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6079   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0355   -8.1104    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7488   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4645   -8.1146    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1794   -8.5284    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4686   -7.2888    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8943   -8.1166    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0337   -9.7594    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6079  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8934  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1789  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  6  1  0     0  0
  8  9  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  4  5  1  0     0  0
 10 12  1  0     0  0
  5  6  2  0     0  0
  4 13  2  0     0  0
  3 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.36957212497498

><pIC50 value against TTDC00159>
5.36957212497498

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.5625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.18708664335714

><pIC50 value against TTDC00159>
8.18708664335714

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   13.2694  -14.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0527  -15.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429  -15.5319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862  -15.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0936  -14.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3329  -15.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6214  -15.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3265  -16.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033  -14.6544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371  -14.3570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095  -15.7851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963  -15.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1867  -16.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9887  -16.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991  -15.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8504  -15.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242  -17.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8352  -17.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700  -18.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9915  -18.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4772  -18.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1397  -17.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3279  -19.4274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.22914798835786

><pIC50 value against TTDC00159>
6.65757731917779

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -1.6375   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6375   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -7.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.33724216831843

><pIC50 value against TTDC00159>
7.33724216831843

$$$$

          11280715302D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   -4.0333   -1.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0375   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1750   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3500   -2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333   -0.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9083   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -2.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -3.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -0.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0625   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3375    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8583   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4750    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  7  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 30  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
  7 19  1  6     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 13 22  1  6     0  0
 23 16  2  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 15 29  1  6     0  0
 30 36  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 31  2  0     0  0
 39 34  2  0     0  0
 40 33  1  0     0  0
 41 32  1  0     0  0
 42 39  1  0     0  0
 43 41  2  0     0  0
 28 27  1  0     0  0
 13  5  1  0     0  0
 40 42  2  0     0  0
 38 43  1  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDC00159>
8.30102999566398

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    4.2056   -0.7749    0.0000 N   0  0
    7.0521   -0.7624    0.0000 C   0  0
    8.2082   -1.4295    0.0000 N   0  0
    3.4847   -3.6421    0.0000 C   0  0
    5.6351   -2.3866    0.0000 N   0  0
    4.9017   -0.3771    0.0000 C   0  0
    4.2056   -3.1739    0.0000 N   0  0
    2.7761   -2.4032    0.0000 N   0  0
    7.3878   -1.5165    0.0000 C   0  0
    2.7720   -0.7955    0.0000 C   0  0
    5.6351   -3.2360    0.0000 C   0  0
    3.4722   -0.3771    0.0000 C   0  0  2  0  0  0
    5.6185   -0.7749    0.0000 C   0  0  2  0  0  0
    8.3780   -0.6091    0.0000 C   0  0
    7.6612   -0.2031    0.0000 C   0  0
    2.7761   -3.2360    0.0000 C   0  0  2  0  0  0
    2.7720   -1.5953    0.0000 C   0  0
    6.3312   -0.3605    0.0000 C   0  0
    4.9141   -3.6421    0.0000 C   0  0  2  0  0  0
    3.4847   -4.4625    0.0000 O   0  0
    2.0510   -0.3895    0.0000 O   0  0
    4.8975    0.4599    0.0000 O   0  0
    6.3436   -3.6421    0.0000 O   0  0
    8.7633   -2.0303    0.0000 O   0  0
    8.4692   -5.6848    0.0000 O   0  0
    3.4722    0.4433    0.0000 C   0  0  2  0  0  0
    2.0676   -1.9806    0.0000 C   0  0
    8.4775   -4.8768    0.0000 C   0  0
    9.0990   -0.2031    0.0000 C   0  0
    7.6612    0.6173    0.0000 C   0  0
    2.0676   -3.6421    0.0000 C   0  0
    4.9017   -4.4625    0.0000 C   0  0
    2.7513    0.8453    0.0000 C   0  0
    7.7607   -4.4625    0.0000 C   0  0
    4.1766    0.8659    0.0000 C   0  0
    8.7509   -2.8714    0.0000 C   0  0
    5.6351   -4.8768    0.0000 C   0  0
    7.0521   -4.8768    0.0000 C   0  0
    1.3466   -2.4032    0.0000 C   0  0
    6.3436   -4.4625    0.0000 C   0  0
    8.3780    1.0317    0.0000 C   0  0
    9.0990    0.6298    0.0000 C   0  0
    2.7388    1.6657    0.0000 C   0  0
    1.3466   -3.2360    0.0000 C   0  0
    4.1549    0.0861    0.0000 H   0  0
    5.6722    0.0483    0.0000 H   0  0
    2.7761   -4.0610    0.0000 H   0  0
    5.5964   -4.1058    0.0000 H   0  0
    3.4591    1.2682    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 28  2  0
 12 26  1  6
 27  8  1  0
 28 34  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 26  1  0
 34 38  1  0
 26 35  1  6
 36 24  1  0
 37 32  1  0
 38 40  1  0
 39 27  1  0
 40 37  1  0
 41 30  1  0
 42 41  2  0
 43 33  1  0
 44 39  1  0
 14  3  1  0
  4  7  1  0
 31 44  1  0
 42 29  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 26 49  1  1
M  END

><pIC50 value against TTDS00095>
8.22184874961636

><pIC50 value against TTDC00159>
8.22184874961636

$$$$

          11280715092D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    7.4917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.2375    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.51999305704285

><pIC50 value against TTDC00159>
6.51999305704285

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -4.9375   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4 12  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 13  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11 16  1  0     0  0
 12 19  2  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24  5  2  0     0  0
 25 11  1  0     0  0
 26  6  2  0     0  0
 27 25  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
  5  7  1  0     0  0
 24 28  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDC00159>
7.61978875828839

$$$$

          11280715302D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.5417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDC00159>
5.82390874094432

$$$$

          11280714472D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.6292    0.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167   -1.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9042   -1.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2458   -0.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  9  1  0     0  0
 11  7  1  1     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21 16  2  0     0  0
 22  1  1  0     0  0
 10 23  1  1     0  0
 12 24  1  6     0  0
 25 22  1  0     0  0
 14 26  1  6     0  0
 15 27  1  1     0  0
 28 30  1  0     0  0
 29 24  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 23 25  1  0     0  0
 15  6  1  0     0  0
  7 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.36653154442041

><pIC50 value against TTDC00159>
6.36653154442041

$$$$

  CDK    12/20/10,14:45

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.9583    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6 16  1  0  0  0  0 
  7  4  2  0  0  0  0 
  8  1  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10  1  1  0  0  0  0 
 11 21  2  0  0  0  0 
 12  7  1  0  0  0  0 
 13  2  1  0  0  0  0 
 14  5  2  0  0  0  0 
 15 26  2  0  0  0  0 
 16 24  2  0  0  0  0 
 17 25  1  0  0  0  0 
 18  3  1  0  0  0  0 
 19 12  1  0  0  0  0 
 20 19  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 14  1  0  0  0  0 
 23 10  1  0  0  0  0 
 24 18  1  0  0  0  0 
 25 18  2  0  0  0  0 
 26 21  1  0  0  0  0 
 27 13  1  0  0  0  0 
 28 20  1  0  0  0  0 
 29 20  1  0  0  0  0 
 30 29  1  0  0  0  0 
 31 28  1  0  0  0  0 
  6 17  2  0  0  0  0 
 15  4  1  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDC00159>
5.97881070093006

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   -3.2833   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7083    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    0.3583    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7208   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0000   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8833    1.7333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10 18  1  0     0  0
  4 11  1  1     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 24  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

  CDK    9/16/09,9:44

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.3092  -15.0467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842  -15.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292  -14.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967  -13.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640  -14.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972  -15.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327  -16.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768  -15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514  -14.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645  -14.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241  -13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436  -12.4022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226  -13.0066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244  -13.4025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478  -17.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834  -17.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024  -17.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383  -18.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351  -19.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951  -18.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  2  0  0  0  0 
  5  9  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDC00159>
6.39794000867204

$$$$

  CDK    9/16/09,9:55

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.8520   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -3.3324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -4.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -2.4549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -3.5854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -4.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -3.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -5.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -6.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -7.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -6.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -6.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -4.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 24  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
 23 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
  4 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
  2  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.93181413825384

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

  SciTegic12011116202D

 47 50  0  0  1  0            999 V2000
    8.2667   -1.7375    0.0000 C   0  0
    5.6792   -2.0750    0.0000 C   0  0
    5.6792   -2.6750    0.0000 N   0  0
    7.7542   -2.0417    0.0000 C   0  0  2  0  0  0
    8.2625   -1.1417    0.0000 C   0  0
    8.7917   -2.0375    0.0000 C   0  0
    6.7167   -2.0542    0.0000 N   0  0
    7.7625   -2.6750    0.0000 N   0  0
    7.2292   -1.7500    0.0000 C   0  0
    9.3042   -1.7292    0.0000 N   0  0
    6.2042   -3.5750    0.0000 C   0  0
    8.7750   -0.8375    0.0000 C   0  0
    6.1917   -1.7625    0.0000 C   0  0  1  0  0  0
    6.7250   -3.2750    0.0000 N   0  0
    7.7625   -3.2750    0.0000 C   0  0
    9.3000   -1.1292    0.0000 C   0  0
    5.6792   -3.2750    0.0000 C   0  0  1  0  0  0
    7.2417   -3.5750    0.0000 C   0  0  2  0  0  0
    5.1542   -1.7750    0.0000 O   0  0
    7.7375   -0.8500    0.0000 O   0  0
    7.2250   -1.1500    0.0000 O   0  0
    6.2042   -4.1750    0.0000 O   0  0
    8.2792   -3.5750    0.0000 O   0  0
    6.1875   -1.1625    0.0000 C   0  0  1  0  0  0
    9.8417   -5.0750    0.0000 O   0  0
    5.1625   -2.3750    0.0000 C   0  0
    9.8417   -4.4750    0.0000 C   0  0
    9.8292   -2.0250    0.0000 C   0  0
    8.7625   -0.2375    0.0000 C   0  0
    9.8125   -0.8250    0.0000 C   0  0
    5.1625   -3.5750    0.0000 C   0  0
    7.2417   -4.1750    0.0000 C   0  0
   10.3625   -4.1750    0.0000 C   0  0
    9.3167   -4.1750    0.0000 C   0  0
    5.6625   -0.8750    0.0000 C   0  0
    6.7000   -0.8542    0.0000 C   0  0
    9.8375   -2.6250    0.0000 C   0  0
    7.7625   -4.4750    0.0000 C   0  0
    4.6500   -2.6750    0.0000 C   0  0
    8.8000   -4.4750    0.0000 C   0  0
    9.2750    0.0750    0.0000 C   0  0
    8.2792   -4.1750    0.0000 C   0  0
    9.8042   -0.2167    0.0000 C   0  0
   10.8792   -4.4750    0.0000 C   0  0
    4.6500   -3.2750    0.0000 C   0  0
    5.6542   -0.2750    0.0000 C   0  0
   10.3625   -2.9125    0.0000 C   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  1
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 47 37  1  0
 16 12  2  0
 43 41  1  0
 17 11  1  0
 31 45  1  0
M  END

><pIC50 value against TTDS00095>
6.63827216398241

><pIC50 value against TTDC00159>
6.63827216398241

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    2.6659    0.4436    0.0000 N   0  0
    5.5141    0.4684    0.0000 C   0  0
    6.6709   -0.2032    0.0000 N   0  0
    1.9569   -2.4171    0.0000 C   0  0
    4.0963   -1.1609    0.0000 N   0  0
    3.3624    0.8540    0.0000 C   0  0
    2.6659   -1.9445    0.0000 N   0  0
    1.2356   -1.1816    0.0000 N   0  0
    5.8500   -0.2903    0.0000 C   0  0
    1.2231    0.4312    0.0000 C   0  0
    4.0963   -2.0025    0.0000 C   0  0
    1.9403    0.8458    0.0000 C   0  0  2  0  0  0
    4.0838    0.4478    0.0000 C   0  0  2  0  0  0
    6.8326    0.6094    0.0000 C   0  0
    6.1236    1.0157    0.0000 C   0  0
    1.2356   -2.0025    0.0000 C   0  0  2  0  0  0
    1.2356   -0.3774    0.0000 C   0  0
    4.7928    0.8665    0.0000 C   0  0
    3.3748   -2.4171    0.0000 C   0  0  2  0  0  0
    1.9445   -3.2380    0.0000 O   0  0
    0.5016    0.8333    0.0000 O   0  0
    3.3499    1.6873    0.0000 O   0  0
    4.8052   -2.4171    0.0000 O   0  0
    7.2181   -0.8126    0.0000 O   0  0
    1.9279    1.6749    0.0000 C   0  0  2  0  0  0
    0.5223   -0.7629    0.0000 C   0  0
    6.9196   -3.6360    0.0000 S   0  0
    7.5540    1.0157    0.0000 C   0  0
    6.1236    1.8491    0.0000 C   0  0
    0.5223   -2.4171    0.0000 C   0  0
    3.3748   -3.2380    0.0000 C   0  0
    6.1733   -3.2090    0.0000 C   0  0
    1.2065    2.0730    0.0000 C   0  0
    7.6162   -3.2380    0.0000 C   0  0
    2.6410    2.0896    0.0000 C   0  0
    7.2181   -1.6460    0.0000 C   0  0
    4.0838   -3.6567    0.0000 C   0  0
    5.5141   -3.6567    0.0000 C   0  0
   -0.1948   -1.1816    0.0000 C   0  0
    4.8052   -3.2380    0.0000 C   0  0
    7.5540    1.8491    0.0000 C   0  0
    6.8326    2.2595    0.0000 C   0  0
    1.1982    2.8938    0.0000 C   0  0
   -0.1948   -2.0025    0.0000 C   0  0
    2.4785    1.5265    0.0000 H   0  0
    4.1352    1.2594    0.0000 H   0  0
    1.1811   -2.8554    0.0000 H   0  0
    3.9662   -3.1021    0.0000 H   0  0
    1.8143    2.5438    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 32  1  0
 28 14  2  0
 29 15  2  0
 16 30  1  1
 19 31  1  6
 32 38  1  0
 33 25  1  0
 34 27  1  0
 25 35  1  6
 36 24  1  0
 37 31  1  0
 38 40  1  0
 39 26  1  0
 40 37  1  0
 41 42  2  0
 42 29  1  0
 43 33  1  0
 44 39  1  0
 14  3  1  0
  4  7  1  0
 30 44  1  0
 41 28  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 25 49  1  1
M  END

><pIC50 value against TTDS00095>
6.48678239993206

><pIC50 value against TTDC00159>
6.48678239993206

$$$$

  CDK    9/16/09,9:20

 26 26  0  0  0  0  0  0  0  0999 V2000
   10.8986    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6122   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6104    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080    1.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840    1.1624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6120   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3262   -2.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6116   -2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410   -1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7553   -1.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1843   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8988   -1.3162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   -1.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0422   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7567   -1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1857   -1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4709   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDC00159>
7.35654732351381

$$$$

  SciTegic01161211232D

 26 28  0  0  0  0            999 V2000
   -2.6262   -2.7831    0.0000 C   0  0
   -2.6274   -3.6104    0.0000 C   0  0
   -1.9126   -4.0232    0.0000 C   0  0
   -1.1962   -3.6099    0.0000 C   0  0
   -1.9144   -2.3703    0.0000 C   0  0
   -1.1957   -2.7808    0.0000 C   0  0
   -0.5825   -2.2240    0.0000 C   0  0
   -0.9233   -1.4695    0.0000 C   0  0
   -1.7461   -1.5600    0.0000 N   0  0
   -0.5143   -0.7530    0.0000 C   0  0
    0.2425   -2.2326    0.0000 C   0  0
    0.6623   -1.5225    0.0000 C   0  0
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    1.9071   -0.8210    0.0000 C   0  0
    2.7320   -0.8296    0.0000 C   0  0
    3.1340   -1.5508    0.0000 C   0  0
    3.9582   -1.5598    0.0000 C   0  0
    4.3789   -0.8491    0.0000 C   0  0
    3.9696   -0.1280    0.0000 C   0  0
    3.1467   -0.1226    0.0000 C   0  0
    5.2039   -0.8566    0.0000 C   0  0
    5.6227   -0.1460    0.0000 C   0  0
    6.4477   -0.1535    0.0000 C   0  0
    6.8666    0.5572    0.0000 N   0  0
    6.8536   -0.8716    0.0000 O   0  0
    7.6916    0.5497    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  4  6  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  5  1  1  0
 18 21  1  0
  8 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  7 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDC00159>
9.22184874961636

$$$$

  SciTegic04151115542D

 27 28  0  0  0  0            999 V2000
   -4.3473   -7.7375    0.0000 C   0  0
   -4.3484   -8.5648    0.0000 C   0  0
   -3.6336   -8.9777    0.0000 C   0  0
   -2.9172   -8.5644    0.0000 C   0  0
   -3.6354   -7.3247    0.0000 C   0  0
   -3.6379   -6.4997    0.0000 O   0  0
   -4.3536   -6.0893    0.0000 C   0  0
   -4.3560   -5.2643    0.0000 C   0  0
   -2.9197   -7.7351    0.0000 C   0  0
   -2.9271   -5.2601    0.0000 C   0  0
   -2.2065   -7.3204    0.0000 N   0  0
   -1.4908   -7.7307    0.0000 C   0  0
   -0.7776   -7.3161    0.0000 C   0  0
   -1.4883   -8.5557    0.0000 O   0  0
   -0.0618   -7.7264    0.0000 C   0  0
   -0.7801   -6.4911    0.0000 O   0  0
   -1.4958   -6.0807    0.0000 C   0  0
   -2.2090   -6.4954    0.0000 C   0  0
   -2.9247   -6.0851    0.0000 C   0  0
    0.6514   -7.3117    0.0000 C   0  0
    1.3671   -7.7221    0.0000 C   0  0
    2.0803   -7.3074    0.0000 C   0  0
    2.7960   -7.7177    0.0000 C   0  0
    3.5092   -7.3031    0.0000 C   0  0
    4.2250   -7.7134    0.0000 N   0  0
    3.5067   -6.4781    0.0000 O   0  0
    4.9382   -7.2987    0.0000 O   0  0
  5  6  1  0
 12 14  2  0
  1  2  2  0
 13 15  1  0
  6  7  1  0
 13 16  1  0
  3  4  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
 15 20  1  0
 10 19  1  0
 20 21  1  0
  9  5  2  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  1  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 24 26  2  0
 12 13  1  0
 25 27  1  0
  8 10  1  0
M  END

><pIC50 value against TTDS00095>
6.2518119729938

><pIC50 value against TTDC00159>
5.92081875395237

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 24  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18  1  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 10  2  0     0  0
 26 15  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  4  5  2  0     0  0
 14 16  1  0     0  0
 22  7  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDC00159>
5

$$$$

  SciTegic10121214052D

 58 62  0  0  1  0            999 V2000
    2.0665    1.0022    0.0000 C   0  0
    1.2590    0.9028    0.0000 C   0  0
   -2.7209   -0.2651    0.0000 C   0  0
   -2.7167   -1.0851    0.0000 N   0  0
    2.2406    1.8097    0.0000 N   0  0
   -1.2921   -0.2402    0.0000 N   0  0
   -2.0002   -2.3275    0.0000 C   0  0
   -2.0127    0.1573    0.0000 C   0  0  1  0  0  0
    0.1408   -1.0478    0.0000 N   0  0
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   -1.2879   -1.9175    0.0000 N   0  0
    0.1408   -1.8802    0.0000 C   0  0
    2.6339    0.3934    0.0000 C   0  0
   -2.7167   -1.9175    0.0000 C   0  0  1  0  0  0
    0.1367   -0.2278    0.0000 C   0  0  2  0  0  0
    0.9194    1.6606    0.0000 C   0  0
    0.8449    0.1946    0.0000 C   0  0
    1.5282    2.2198    0.0000 C   0  0
   -0.5839   -2.2778    0.0000 C   0  0  2  0  0  0
   -3.4414    0.1449    0.0000 O   0  0
    2.3772   -0.3893    0.0000 C   0  0
    3.4290    0.5673    0.0000 C   0  0
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   -2.0251    0.9774    0.0000 C   0  0  2  0  0  0
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   -1.5410    0.8793    0.0000 H   0  0
   -2.9661   -2.7353    0.0000 H   0  0
    0.5042    0.5682    0.0000 H   0  0
   -0.0272   -2.9748    0.0000 H   0  0
   -2.2020    1.8912    0.0000 H   0  0
  2  1  2  0
  3  8  1  0
  4  3  1  0
  5  1  1  0
  6 10  1  0
  7 11  1  0
  8  6  1  0
  9 15  1  0
 10 15  1  0
 11 19  1  0
 12  9  1  0
 13  1  1  0
 14  4  1  0
 15 17  1  6
 16  2  1  0
 17  2  1  0
 18  5  1  0
 19 12  1  0
 20  3  2  0
 21 13  2  0
 22 13  1  0
 23  7  2  0
 24 10  2  0
 25 12  2  0
 26 28  1  0
 27 21  1  0
 28 22  2  0
  8 29  1  6
 30 32  2  0
 31  4  1  0
 32 40  1  0
 33 28  1  0
 34 27  1  0
 35 16  1  0
 14 36  1  1
 37 18  1  0
 19 38  1  6
 39 32  1  0
 40 47  1  0
 41 29  1  0
 29 42  1  6
 43 33  1  0
 44 34  1  0
 45 38  1  0
 46 31  1  0
 47 48  1  0
 48 45  1  0
 49 35  2  0
 50 39  1  0
 51 46  1  0
 52 37  2  0
 53 41  1  0
 16 18  2  0
 27 26  2  0
 52 49  1  0
  7 14  1  0
 51 36  1  0
  8 54  1  1
 14 55  1  6
 15 56  1  1
 19 57  1  1
 29 58  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDC00159>
9.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -0.9583    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9583    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  6  2  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7 13  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14 11  2  0     0  0
 15  3  1  0     0  0
 16 19  2  0     0  0
 17  2  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 14  7  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76442105666987

><pIC50 value against TTDC00159>
6.76442105666987

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.4083   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333    0.3708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.4083   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -0.8875    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1833    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDC00159>
6.46852108295774

$$$$

  CDK    9/16/09,9:55

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.0026   -9.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7858  -10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4759  -11.1677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1193  -10.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266   -9.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0660  -11.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3545  -10.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597  -11.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365  -10.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -9.9929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427  -11.4209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8293  -11.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9197  -11.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7218  -12.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1320  -11.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5835  -10.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0572  -12.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.11918640771921

><pIC50 value against TTDC00159>
7.1249387366083

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.4988    0.0083    0.0000 N   0  0
    4.3510    0.0332    0.0000 C   0  0
    5.5094   -0.6394    0.0000 N   0  0
    0.7765   -2.8564    0.0000 C   0  0
    2.9187   -1.5984    0.0000 N   0  0
    2.1839    0.4193    0.0000 C   0  0
    1.4988   -2.3914    0.0000 N   0  0
    0.0623   -1.6192    0.0000 N   0  0
    4.6874   -0.7266    0.0000 C   0  0
    0.0540   -0.0125    0.0000 C   0  0
    2.9187   -2.4537    0.0000 C   0  0
    0.7598    0.4110    0.0000 C   0  0  2  0  0  0
    2.9062    0.0125    0.0000 C   0  0  2  0  0  0
    5.6713    0.1744    0.0000 C   0  0
    4.9614    0.5812    0.0000 C   0  0
    0.0623   -2.4537    0.0000 C   0  0  2  0  0  0
    0.0540   -0.8138    0.0000 C   0  0
    3.6287    0.4317    0.0000 C   0  0
    2.2088   -2.8564    0.0000 C   0  0  2  0  0  0
    0.7765   -3.6785    0.0000 O   0  0
   -0.6684    0.3944    0.0000 O   0  0
    5.7585   -4.0853    0.0000 C   0  0
    2.1839    1.2538    0.0000 O   0  0
    3.6287   -2.8564    0.0000 O   0  0
    5.7585   -4.8867    0.0000 O   0  0
    6.0575   -1.2497    0.0000 O   0  0
    0.7598    1.2331    0.0000 C   0  0  2  0  0  0
   -0.6477   -1.1999    0.0000 C   0  0
    6.4518   -3.6785    0.0000 O   0  0
    6.3938    0.5812    0.0000 C   0  0
    4.9614    1.4033    0.0000 C   0  0
   -0.6477   -2.8564    0.0000 C   0  0
    2.2046   -3.6785    0.0000 C   0  0
    5.0610   -3.6785    0.0000 C   0  0
    0.0374    1.6316    0.0000 C   0  0
    1.4614    1.6523    0.0000 C   0  0
    6.0450   -2.0843    0.0000 C   0  0
    4.3510   -4.1020    0.0000 C   0  0
    2.9187   -4.1020    0.0000 C   0  0
   -1.3659   -1.6192    0.0000 C   0  0
    3.6287   -3.6785    0.0000 C   0  0
    5.6713    1.8267    0.0000 C   0  0
    6.3938    1.4157    0.0000 C   0  0
    0.0291    2.4620    0.0000 C   0  0
   -1.3659   -2.4537    0.0000 C   0  0
    1.4429    0.8736    0.0000 H   0  0
    2.9614    0.8357    0.0000 H   0  0
    0.0633   -3.2787    0.0000 H   0  0
    2.8956   -3.3135    0.0000 H   0  0
    0.7456    2.0580    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 41  1  0
 39 33  1  0
 40 28  1  0
 41 39  1  0
 42 31  1  0
 43 42  2  0
 44 35  1  0
 45 40  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 43 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    4.3979    0.4182    0.0000 C   0  0
    2.9610    0.3976    0.0000 C   0  0  1  0  0  0
    0.1036    0.3685    0.0000 C   0  0
    0.1160   -0.4597    0.0000 N   0  0
    2.9734   -0.4266    0.0000 N   0  0
    1.5323    0.3851    0.0000 N   0  0
    2.2404    0.8034    0.0000 C   0  0
    3.6649    0.8200    0.0000 C   0  0
    4.4891   -0.4017    0.0000 C   0  0
    5.2966   -0.5632    0.0000 N   0  0
    0.8241   -1.7020    0.0000 C   0  0
    0.8075    0.7827    0.0000 C   0  0  1  0  0  0
    5.1433    0.7578    0.0000 C   0  0
    1.5447   -1.2838    0.0000 N   0  0
    2.9692   -1.2548    0.0000 C   0  0
    0.1160   -1.2838    0.0000 C   0  0  1  0  0  0
    5.7066    0.1615    0.0000 C   0  0
    2.2404   -1.6441    0.0000 C   0  0  2  0  0  0
   -0.6170    0.7661    0.0000 O   0  0
    2.2362    1.6275    0.0000 O   0  0
    0.8241   -2.5220    0.0000 O   0  0
    3.6649    1.6399    0.0000 O   0  0
    3.6649   -1.6647    0.0000 O   0  0
    0.8075    1.6109    0.0000 C   0  0  2  0  0  0
    5.7935   -3.7561    0.0000 O   0  0
   -0.6046   -0.0497    0.0000 C   0  0
    5.8059   -2.9319    0.0000 C   0  0
    5.6527   -1.3169    0.0000 C   0  0
    5.3960    1.5405    0.0000 C   0  0
    6.5017    0.3313    0.0000 C   0  0
   -0.6046   -1.7020    0.0000 C   0  0
    2.2362   -2.4723    0.0000 C   0  0
    6.5265   -2.5220    0.0000 C   0  0
    5.0936   -2.5095    0.0000 C   0  0
    0.0870    2.0126    0.0000 C   0  0
    1.5157    2.0375    0.0000 C   0  0
    6.4644   -1.3914    0.0000 C   0  0
    2.9361   -2.8947    0.0000 C   0  0
   -1.3127   -0.4597    0.0000 C   0  0
    4.3772   -2.9113    0.0000 C   0  0
    3.6649   -2.4889    0.0000 C   0  0
    6.1911    1.7269    0.0000 C   0  0
    6.7501    1.1181    0.0000 C   0  0
    7.2429   -2.9485    0.0000 C   0  0
   -1.3127   -1.2838    0.0000 C   0  0
    0.0663    2.8450    0.0000 C   0  0
    6.8247   -2.1410    0.0000 C   0  0
    3.8817    0.4694    0.0000 H   0  0
    1.3613    1.4631    0.0000 H   0  0
   -0.1231   -2.1535    0.0000 H   0  0
    2.7987   -2.3666    0.0000 H   0  0
    0.8191    2.4857    0.0000 H   0  0
  2  8  1  1
  3 12  1  0
  4  3  1  0
  5  2  1  0
  6  7  1  0
  7  2  1  0
  8  1  1  0
  9  1  2  0
 10  9  1  0
 11 14  1  0
 12  6  1  0
 13  1  1  0
 14 18  1  0
 15  5  1  0
 16  4  1  0
 17 13  2  0
 18 15  1  0
 19  3  2  0
 20  7  2  0
 21 11  2  0
 22  8  2  0
 23 15  2  0
 12 24  1  6
 25 27  2  0
 26  4  1  0
 27 34  1  0
 28 10  1  0
 29 13  1  0
 30 17  1  0
 16 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  6
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 29  2  0
 43 42  1  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 47 37  1  0
 10 17  1  0
 30 43  2  0
 11 16  1  0
 45 31  1  0
  2 48  1  6
 12 49  1  1
 16 50  1  6
 18 51  1  1
 24 52  1  1
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDC00159>
7.82390874094432

$$$$

          11280715142D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6542   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3667   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  6  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11 17  1  0     0  0
 12 11  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 14  2  0     0  0
 18  5  2  0     0  0
 19  5  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 22 21  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDC00159>
5.30102999566398

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.51286162452281

><pIC50 value against TTDC00159>
6.79860287567955

$$$$

          11280715452D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
   -3.1583    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.6833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3375   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3458    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.3292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1458   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1833    1.4833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3208   -1.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5542    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.4958    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8083    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    0.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5542    0.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0792    1.6083    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.8208   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7833    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    1.3458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5000    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5708   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 28  1  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 12 19  1  6     0  0
 20 13  2  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
  5 24  1  1     0  0
 25  2  1  0     0  0
 26 19  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 38  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 11 34  1  6     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
 14 37  1  1     0  0
 38 43  1  0     0  0
 39 24  1  0     0  0
 40 24  1  0     0  0
 41 35  1  0     0  0
 42 37  1  0     0  0
 43 42  1  0     0  0
 44 39  1  0     0  0
 34 36  1  0     0  0
 14  9  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDC00159>
6.72124639904717

$$$$

  CDK    9/16/09,9:55

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.3404    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137    1.8894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    2.7667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    3.0640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811    1.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8813    2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8808    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1631   -0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8774   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  1  0  0  0 
  6  8  2  0  0  0  0 
 15 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDC00159>
6.76955107862173

$$$$

  SciTegic01161211253D

 41 43  0  0  0  0            999 V2000
   -3.2958   -9.0583    0.0000 C   0  0
   -2.5833   -8.6458    0.0000 C   0  0
   -1.8708   -9.0542    0.0000 C   0  0
   -1.1583   -8.6417    0.0000 C   0  0
   -0.4458   -9.0500    0.0000 C   0  0
    0.2667   -8.6375    0.0000 C   0  0
    0.9792   -9.0458    0.0000 C   0  0
    1.6923   -8.6311    0.0000 C   0  0
    2.4081   -9.0413    0.0000 S   0  0
    1.6897   -7.8061    0.0000 O   0  0
    3.1213   -8.6265    0.0000 C   0  0
    3.8370   -9.0367    0.0000 C   0  0
    4.5502   -8.6219    0.0000 C   0  0
    5.2660   -9.0321    0.0000 C   0  0
    5.9791   -8.6174    0.0000 C   0  0  2  0  0  0
    6.6949   -9.0276    0.0000 C   0  0
    5.9765   -7.7924    0.0000 O   0  0
    7.4081   -8.6128    0.0000 C   0  0
    8.1238   -9.0230    0.0000 N   0  0
    7.4054   -7.7878    0.0000 O   0  0
    8.8370   -8.6082    0.0000 C   0  0
    8.8344   -7.7832    0.0000 C   0  0
    9.4967   -7.2933    0.0000 S   0  0
    9.2392   -6.5095    0.0000 C   0  0
    8.4142   -6.5121    0.0000 C   0  0
    8.1619   -7.2975    0.0000 N   0  0
    7.9303   -5.8497    0.0000 C   0  0
    8.1826   -5.0642    0.0000 S   0  0
    7.5136   -4.5815    0.0000 C   0  0
    7.1053   -5.8524    0.0000 N   0  0
    5.2417   -6.2250    0.0000 C   0  0  2  0  0  0
    5.2375   -7.0500    0.0000 C   0  0
    4.5210   -7.4589    0.0000 O   0  0
    4.5293   -5.8089    0.0000 C   0  0
    4.5335   -4.9839    0.0000 C   0  0
    3.8127   -6.2178    0.0000 C   0  0
    5.9582   -5.8161    0.0000 N   0  0
    5.9624   -4.9911    0.0000 C   0  0
    6.7833   -4.9875    0.0000 C   0  0  2  0  0  0
    5.3792   -4.4076    0.0000 O   0  0
    6.7792   -4.1625    0.0000 C   0  0
 19 21  1  0
  9 11  1  0
 21 22  1  0
 22 23  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 27 28  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
 28 29  1  0
 29 39  1  0
 39 30  1  0
 30 27  2  0
 25 27  1  0
  7  8  1  0
 15 16  1  0
 31 32  1  0
 32 33  2  0
 15 17  1  1
 31 34  1  6
  8  9  1  0
 34 35  1  0
 16 18  1  0
 34 36  1  0
  4  5  1  0
 31 37  1  0
 18 19  1  0
 37 38  1  0
 17 32  1  0
  8 10  2  0
 38 39  1  0
 18 20  2  0
 38 40  2  0
  2  3  1  0
 39 41  1  1
M  END

><pIC50 value against TTDS00095>
7.94309514866353

><pIC50 value against TTDC00159>
5.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.6125    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792    1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 14 12  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDC00159>
5.60205999132796

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    6.3948   -4.0024    0.0000 C   0  0
    6.1317   -4.7866    0.0000 C   0  0
    6.7936   -5.2792    0.0000 N   0  0
    7.4676   -4.7998    0.0000 C   0  0
    7.2176   -4.0140    0.0000 C   0  0
    5.9906   -3.2830    0.0000 C   0  0
    5.1657   -3.2722    0.0000 C   0  0
    4.7625   -2.5524    0.0000 C   0  0
    5.1833   -1.8435    0.0000 O   0  0
    3.9366   -2.5418    0.0000 C   0  0
    8.2015   -5.1754    0.0000 C   0  0
    8.8941   -4.7272    0.0000 C   0  0
    9.6286   -5.1030    0.0000 C   0  0
    9.6737   -5.9274    0.0000 O   0  0
   10.3246   -4.6553    0.0000 N   0  0
   11.0580   -5.0331    0.0000 O   0  0
    6.7849   -6.1042    0.0000 C   0  0
    3.5359   -1.8221    0.0000 C   0  0
    2.7107   -1.8111    0.0000 C   0  0
    2.2877   -2.5216    0.0000 C   0  0
    2.6959   -3.2446    0.0000 C   0  0
    3.5197   -3.2520    0.0000 C   0  0
    3.9586   -1.1136    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
6.4089353929735

><pIC50 value against TTDC00159>
7.22184874961636

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
   -0.2083    0.3708    0.0000 C   0  0
   -0.1958   -0.4542    0.0000 N   0  0
    1.2167    0.3833    0.0000 N   0  0
    4.0792    0.4208    0.0000 C   0  0
    4.9792   -0.5667    0.0000 N   0  0
    0.5125   -1.6917    0.0000 C   0  0
    0.4917    0.7833    0.0000 C   0  0  1  0  0  0
    2.6625   -0.4292    0.0000 N   0  0
    1.9292    0.8083    0.0000 C   0  0
    1.2375   -1.2792    0.0000 N   0  0
    4.1750   -0.4042    0.0000 C   0  0
    2.6542   -1.2542    0.0000 C   0  0
   -0.1958   -1.2792    0.0000 C   0  0  1  0  0  0
    2.6417    0.3958    0.0000 C   0  0  2  0  0  0
    4.8292    0.7583    0.0000 C   0  0
    5.3917    0.1583    0.0000 C   0  0
    3.3500    0.8208    0.0000 C   0  0
    1.9292   -1.6417    0.0000 C   0  0  2  0  0  0
   -0.9333    0.7708    0.0000 O   0  0
    0.5125   -2.5167    0.0000 O   0  0
    1.9250    1.6333    0.0000 O   0  0
    3.3500   -1.6667    0.0000 O   0  0
    0.4917    1.6083    0.0000 C   0  0  2  0  0  0
    5.4792   -3.7542    0.0000 O   0  0
   -0.9125   -0.0417    0.0000 C   0  0
    5.4917   -2.9292    0.0000 C   0  0
    5.3375   -1.4792    0.0000 C   0  0
    6.8667   -0.9667    0.0000 N   0  0
    6.1875    0.3333    0.0000 C   0  0
    5.0792    1.5458    0.0000 C   0  0
   -0.9125   -1.6917    0.0000 C   0  0
    1.9250   -2.4667    0.0000 C   0  0
    6.1500   -1.5542    0.0000 C   0  0
    6.2167   -2.5167    0.0000 C   0  0
    4.7750   -2.5042    0.0000 C   0  0
   -0.2250    2.0208    0.0000 C   0  0
    1.2000    2.0333    0.0000 C   0  0
    2.6292   -2.8917    0.0000 C   0  0
   -1.6250   -0.4542    0.0000 C   0  0
    4.0667   -2.9167    0.0000 C   0  0
    3.3500   -2.4917    0.0000 C   0  0
    6.4375    1.1208    0.0000 C   0  0
    5.8750    1.7208    0.0000 C   0  0
    6.9250   -2.9417    0.0000 C   0  0
   -1.6250   -1.2792    0.0000 C   0  0
   -0.2458    2.8458    0.0000 C   0  0
   -0.2237    1.4289    0.0000 H   0  0
   -0.4124   -2.1486    0.0000 H   0  0
    2.6716    1.2362    0.0000 H   0  0
    2.4948   -2.3630    0.0000 H   0  0
    0.4131    2.4684    0.0000 H   0  0
  2  1  1  0
  3  7  1  0
  4 17  1  0
  5 11  1  0
  6 13  1  0
  7  1  1  0
  8 14  1  0
  9  3  1  0
 10  6  1  0
 11  4  2  0
 12  8  1  0
 13  2  1  0
 14  9  1  0
 15  4  1  0
 16 15  2  0
 14 17  1  6
 18 10  1  0
 19  1  2  0
 20  6  2  0
 21  9  2  0
 22 12  2  0
  7 23  1  6
 24 26  2  0
 25  2  1  0
 26 35  1  0
 27  5  1  0
 28 33  1  0
 29 16  1  0
 30 15  1  0
 13 31  1  1
 18 32  1  6
 33 27  1  0
 34 26  1  0
 35 40  1  0
 36 23  1  0
 23 37  1  6
 38 32  1  0
 39 25  1  0
 40 41  1  0
 41 38  1  0
 42 43  1  0
 43 30  2  0
 44 34  1  0
 45 39  1  0
 46 36  1  0
 31 45  1  0
 12 18  1  0
  5 16  1  0
 29 42  2  0
  7 47  1  1
 13 48  1  6
 14 49  1  1
 18 50  1  1
 23 51  1  1
M  END

><pIC50 value against TTDS00095>
8.88605664769316

><pIC50 value against TTDC00159>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 21  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22  4  2  0     0  0
 23 26  2  0     0  0
 24 11  2  0     0  0
 25 14  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 17 18  1  0     0  0
 28 24  1  0     0  0
 10 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDC00159>
5.65757731917779

$$$$

  SciTegic01161211252D

 23 24  0  0  0  0            999 V2000
    8.8897    1.6413    0.0000 S   0  0
    9.5338    2.1558    0.0000 C   0  0
    9.2460    2.9290    0.0000 C   0  0
    8.4192    2.8919    0.0000 C   0  0
    8.2032    2.0966    0.0000 C   0  0
   10.2469    1.7409    0.0000 C   0  0
   10.2441    0.9159    0.0000 O   0  0
   10.9627    2.1511    0.0000 C   0  0
   11.6758    1.7362    0.0000 F   0  0
   10.9654    2.9761    0.0000 F   0  0
   11.6370    2.6310    0.0000 F   0  0
    7.4301    1.8090    0.0000 C   0  0
    6.7411    2.2628    0.0000 O   0  0
    6.0966    1.7478    0.0000 N   0  0
    6.3872    0.9756    0.0000 C   0  0
    7.2113    1.0136    0.0000 N   0  0
    5.9334    0.2867    0.0000 C   0  0
    5.1098    0.3352    0.0000 S   0  0
    4.6561   -0.3538    0.0000 C   0  0
    4.3917    0.7500    0.0000 O   0  0
    5.3208    1.1375    0.0000 O   0  0
    3.8325   -0.3053    0.0000 C   0  0
    3.3787   -0.9943    0.0000 C   0  0
 12 13  1  0
  1  2  1  0
  2  6  1  0
  6  7  2  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
  5  1  1  0
 19 22  1  0
  8 11  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDC00159>
7.52287874528034

$$$$

  CDK    9/16/09,9:44

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.4054    0.7837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -0.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    1.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    2.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    2.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3  4  1  0  0  0  0 
 11 18  1  6  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.22184874961636

><pIC50 value against TTDC00159>
5.56863623584101

$$$$
