
          11280715222D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    4.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8750   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
  5  6  2  0     0  0
 11  7  2  0     0  0
 21 22  2  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.23657200643706

><pIC50 value against TTDC00182>
5.16115090926275

$$$$

          11280715262D 1   1.00000     0.00000     0

 37 44  0     1  0            999 V2000
    6.7167   -5.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7500   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.0500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  1  1  0     0  0
 18 15  2  0     0  0
 19 16  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
  1 24  1  6     0  0
 21 25  1  1     0  0
 17 26  1  1     0  0
 27 16  1  0     0  0
 28 15  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
  7 20  1  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 10  9  2  0     0  0
 10 19  1  0     0  0
 34 29  2  0     0  0
 14 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDC00182>
8.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.0917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -0.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5625   -0.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2042    0.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 22  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23  8  2  0     0  0
 24 26  1  0     0  0
 25 24  2  0     0  0
 26 16  2  0     0  0
 27 11  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
  7 11  1  0     0  0
 29 27  1  0     0  0
 13  5  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.74472749489669

><pIC50 value against TTDC00182>
6.53760200210104

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  6  9  1  0     0  0
  3  5  1  0     0  0
 15 20  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDC00182>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5500   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 32  1  0     0  0
 34 25  1  0     0  0
 35 32  1  0     0  0
 36 41  1  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 27  2  0     0  0
 41 35  1  0     0  0
 42 36  1  0     0  0
  6 43  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 29 38  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.88605664769316

><pIC50 value against TTDC00182>
6.85387196432176

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 21  2  0     0  0
 27 30  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 24  1  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 20  1  0     0  0
 36 24  2  0     0  0
 37 39  2  0     0  0
 38 28  1  0     0  0
 39 36  1  0     0  0
 40 31  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 40  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 33 42  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 27 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.08724669632868

><pIC50 value against TTDC00182>
7.50863830616573

$$$$

          11280715262D 1   1.00000     0.00000     0

 42 49  0     1  0            999 V2000
    5.7167   -2.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.9500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -3.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7750   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4292   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1250    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 19  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24 13  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 10 30  1  1     0  0
  1 31  1  6     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 30  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
  6 42  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 35  2  0     0  0
  8 11  2  0     0  0
 23 22  1  0     0  0
 39 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.19382002601611

><pIC50 value against TTDC00182>
6.88605664769316

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 24  1  0     0  0
 27 21  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 26  2  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 19  1  0     0  0
 36 30  1  0     0  0
 37 24  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 40 28  1  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
  6 45  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 33  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 30 39  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDC00182>
6.24412514432751

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 31  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  2  0     0  0
 10 29  1  1     0  0
  1 30  1  6     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 24  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 40  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
  6 43  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 35 42  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 39 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.79588001734407

><pIC50 value against TTDC00182>
7.39794000867204

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 20  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDC00182>
5.44369749923271

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 23  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 23  1  0     0  0
 34 21  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.50863830616573

><pIC50 value against TTDC00182>
7.33724216831843

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 51  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 23  1  0     0  0
 32 21  1  0     0  0
 33 25  1  0     0  0
 34 31  2  0     0  0
 35 31  1  0     0  0
 36 27  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 40  1  0     0  0
  6 43  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 29 38  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 30  2  0     0  0
 41 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04095860767891

><pIC50 value against TTDC00182>
6.15490195998574

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
  5  6  2  0     0  0
 11  7  2  0     0  0
 17 24  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDC00182>
5.22914798835786

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.5417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -5.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -7.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5875    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 18  2  0     0  0
  5 16  2  0     0  0
  6  4  1  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  2  2  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16 14  1  0     0  0
 17 27  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 22  2  0     0  0
 21  3  1  0     0  0
 22 15  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 10 20  1  0     0  0
  7  3  1  0     0  0
  4  5  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.76853040956932

><pIC50 value against TTDC00182>
5.88605664769316

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 36  2  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 19  1  0     0  0
 39 31  1  0     0  0
 40 27  1  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 33  2  0     0  0
  6 45  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 35  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 37 31  1  0     0  0
 43 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.15490195998574

><pIC50 value against TTDC00182>
6.45593195564972

$$$$

          11280715262D 1   1.00000     0.00000     0

 48 56  0     1  0            999 V2000
    2.5292   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8792   -1.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1042   -4.8917    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
    2.0167    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.4167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 34  2  0     0  0
 27 20  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 10 30  1  1     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
  1 33  1  6     0  0
 34 32  1  0     0  0
 35 31  2  0     0  0
 36 24  1  0     0  0
 37 14  1  0     0  0
 38 15  1  0     0  0
 39 18  1  0     0  0
 40 17  1  0     0  0
 41 19  1  0     0  0
 42 30  1  0     0  0
 43 36  1  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 47  1  0     0  0
 47 38  2  0     0  0
  6 48  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 45 40  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 35 26  1  0     0  0
 46 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.13076828026902

><pIC50 value against TTDC00182>
6.5016894462104

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 55  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 34  1  0     0  0
 27 20  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 10 30  1  1     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
  1 33  1  6     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 24  1  0     0  0
 37 15  1  0     0  0
 38 14  1  0     0  0
 39 17  1  0     0  0
 40 18  1  0     0  0
 41 19  1  0     0  0
 42 30  1  0     0  0
 43 44  1  0     0  0
 44 37  2  0     0  0
 45 38  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 39  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 35 26  2  0     0  0
 43 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDC00182>
7.20760831050175

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  8  1  0     0  0
 18 16  2  0     0  0
 19 15  2  0     0  0
  8 20  1  1     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 14  1  0     0  0
 24 12  2  0     0  0
 25 12  2  0     0  0
 26 21  2  0     0  0
  9 27  1  1     0  0
  1 28  1  6     0  0
 29 12  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 20  1  0     0  0
 35 27  1  0     0  0
 36 31  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 19 11  1  0     0  0
  3  5  1  0     0  0
 10 18  1  0     0  0
 38 33  2  0     0  0
 10 13  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDC00182>
7.09151498112135

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    4.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4667   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4292    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3917    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9250    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  2  1  6     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17 12  2  0     0  0
 18  8  1  0     0  0
 19 21  2  0     0  0
 20 13  2  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 25 26  1  1     0  0
 27 18  1  0     0  0
  5  3  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.08092190762393

><pIC50 value against TTDC00182>
7.08092190762393

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 22  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 20  1  0     0  0
 33 23  1  0     0  0
 34 26  1  0     0  0
 35 36  1  0     0  0
 36 29  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
  6 39  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.58502665202918

><pIC50 value against TTDC00182>
7.1249387366083

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 54  0     1  0            999 V2000
    5.9542   -2.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3042   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -1.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8042    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -7.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.7875    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 19  2  0     0  0
 29 24  2  0     0  0
 30 22  2  0     0  0
 10 31  1  1     0  0
  1 32  1  6     0  0
 33 26  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 20  1  0     0  0
 39 33  1  0     0  0
 40 33  1  0     0  0
 41 33  1  0     0  0
 42 31  1  0     0  0
 43 44  1  0     0  0
 44 35  2  0     0  0
 45 34  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 37  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 43 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.45593195564972

><pIC50 value against TTDC00182>
7.19382002601611

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 22  2  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 23  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDC00182>
5.32790214206428

$$$$

          11280715262D 1   1.00000     0.00000     0

 46 54  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 36  2  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 19  1  0     0  0
 39 33  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 45  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 32  2  0     0  0
  6 46  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 35  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 37 33  1  0     0  0
 43 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.44369749923271

><pIC50 value against TTDC00182>
6.56863623584101

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 23  3  0     0  0
 23 28  1  0     0  0
 18 24  1  1     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 33  1  0     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 26  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDC00182>
6.72124639904717

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -9.7917    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  3  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  4  5  2  0     0  0
  8 11  2  0     0  0
 15 20  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.06048074738138

><pIC50 value against TTDC00182>
5.34678748622466

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDC00182>
5.73282827159699

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    5.1042   -1.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  1     0  0
  7 20  1  0     0  0
 18  9  1  0     0  0
  3  5  1  0     0  0
 10 19  1  0     0  0
 34 29  2  0     0  0
 10 11  2  0     0  0
 13 17  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.58502665202918

><pIC50 value against TTDC00182>
7.01772876696043

$$$$

  SciTegic12111210002D

 28 31  0  0  0  0            999 V2000
   -2.4750   -1.2670    0.0000 C   0  0
   -3.1894   -0.8545    0.0000 C   0  0
   -3.9040   -1.2670    0.0000 C   0  0
   -3.9040   -2.0920    0.0000 C   0  0
   -3.1894   -2.5045    0.0000 C   0  0
   -2.4750   -2.0920    0.0000 C   0  0
   -1.7605   -2.5045    0.0000 C   0  0
   -1.0460   -2.0920    0.0000 C   0  0
   -1.0460   -1.2670    0.0000 C   0  0
   -1.7605   -0.8545    0.0000 O   0  0
   -4.6185   -0.8545    0.0000 O   0  0
   -3.1894   -3.3295    0.0000 O   0  0
   -1.7605   -3.3295    0.0000 O   0  0
   -0.3316   -0.0295    0.0000 C   0  0
   -1.0460    0.3830    0.0000 Cl  0  0
   -0.3316   -0.8545    0.0000 C   0  0
    0.3829   -1.2670    0.0000 C   0  0
    1.0974   -0.8545    0.0000 C   0  0
    1.0974   -0.0295    0.0000 C   0  0
    0.3829    0.3830    0.0000 C   0  0
   -3.1894   -0.0295    0.0000 C   0  0  1  0  0  0
   -4.0145    1.3995    0.0000 N   0  0
   -4.4270    0.6850    0.0000 C   0  0
   -4.0144   -0.0295    0.0000 C   0  0
   -2.7770    0.6850    0.0000 C   0  0  1  0  0  0
   -3.1895    1.3995    0.0000 C   0  0
   -2.1936    0.1016    0.0000 O   0  0
   -4.5978    1.9829    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1 10  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  3 11  1  0
  5 12  1  0
  7 13  2  0
  9 16  1  0
  9 10  1  0
 14 15  1  0
 14 16  2  0
 14 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21  2  1  1
 24 21  1  0
 21 25  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  1
 22 28  1  0
M  END

><pIC50 value against TTDR00538>
5.11918640771921

><pIC50 value against TTDC00182>
5.55284196865778

$$$$

          11280715402D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.3792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -1.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5250    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1833    1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917    3.7333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8125    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.0167    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  1  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 18 19  1  1     0  0
 20 16  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 17  1  0     0  0
  9  8  1  0     0  0
  6  4  2  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.27572413039921

><pIC50 value against TTDC00182>
5.22184874961636

$$$$

  SciTegic01161211252D

 44 48  0  0  0  0            999 V2000
   12.6042   -4.4792    0.0000 N   0  0
   12.6042   -6.5875    0.0000 C   0  0
    5.2375   -4.5875    0.0000 S   0  0
   11.7042   -4.1792    0.0000 C   0  0
   11.7042   -3.2042    0.0000 C   0  0
   12.6042   -2.9125    0.0000 N   0  0
   12.0667   -7.6792    0.0000 C   0  0  1  0  0  0
   13.1917   -3.6750    0.0000 C   0  0
   11.2042   -5.8167    0.0000 O   0  0
   10.3542   -7.6792    0.0000 C   0  0  1  0  0  0
    0.2500   -5.8292    0.0000 N   0  3
    9.8292   -6.5875    0.0000 C   0  0  1  0  0  0
    4.5167   -4.1750    0.0000 O   0  0
   10.8625   -2.7042    0.0000 C   0  0
   10.8625   -4.6917    0.0000 N   0  0
    3.8042   -4.5917    0.0000 C   0  0
   10.0042   -3.2042    0.0000 N   0  0
    8.0792   -6.2292    0.0000 C   0  0
    5.9500   -5.0000    0.0000 C   0  0
    0.9625   -5.4167    0.0000 C   0  0
    3.0917   -4.1792    0.0000 C   0  0
    5.9500   -4.1667    0.0000 O   0  0
    5.2417   -5.4125    0.0000 O   0  0
   10.0042   -4.1792    0.0000 C   0  0
   -0.4708   -5.4250    0.0000 O   0  5
    8.7917   -5.8167    0.0000 O   0  0
    1.6750   -5.8292    0.0000 C   0  0
    7.3667   -5.8167    0.0000 C   0  0
    0.2500   -6.6625    0.0000 O   0  0
    9.8292   -5.8167    0.0000 C   0  0
    2.3792   -4.5917    0.0000 C   0  0
    8.0792   -7.0542    0.0000 O   0  0
    3.8125   -5.4167    0.0000 C   0  0
   12.5625   -8.4792    0.0000 O   0  0
    5.9417   -5.8167    0.0000 C   0  0
    6.6542   -4.5875    0.0000 C   0  0
    7.3667   -4.9917    0.0000 C   0  0
    6.6542   -6.2292    0.0000 C   0  0
    2.3792   -5.4167    0.0000 C   0  0
   10.8625   -1.7417    0.0000 N   0  0
    9.8417   -8.4792    0.0000 O   0  0
    3.1000   -5.8292    0.0000 C   0  0
    3.0917   -3.3542    0.0000 O   0  0
    3.8042   -2.9417    0.0000 C   0  0
  2  1  1  0
  3 19  1  0
  4  1  1  0
  5  4  2  0
  6  8  2  0
  7  2  1  0
  8  1  1  0
  9  2  1  0
 10  7  1  0
 11 20  1  0
 12  9  1  0
 13  3  1  0
 14  5  1  0
 15  4  1  0
 16 13  1  0
 17 24  1  0
 18 26  1  0
 19 35  1  0
 20 27  2  0
 21 16  1  0
 22  3  2  0
 23  3  2  0
 24 15  2  0
 25 11  1  0
 26 30  1  0
 27 39  1  0
 28 18  1  0
 29 11  2  0
 12 30  1  1
 31 21  2  0
 32 18  2  0
 33 16  2  0
  7 34  1  6
 35 38  2  0
 36 37  1  0
 37 28  2  0
 38 28  1  0
 39 42  2  0
 40 14  1  0
 10 41  1  6
 42 33  1  0
 43 21  1  0
 44 43  1  0
  6  5  1  0
 12 10  1  0
 17 14  2  0
 19 36  2  0
 39 31  1  0
M  CHG  2  11   1  25  -1
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDC00182>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 55  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8292    0.0000 N   0  3  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -6.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.4792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 26  1  0     0  0
 12 20  1  1     0  0
 21 20  1  0     0  0
 22 11  1  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 27  2  0     0  0
 27 24  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 21  2  0     0  0
 31 22  2  0     0  0
 10 32  1  1     0  0
  1 33  1  6     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 20  1  0     0  0
 39 24  2  0     0  0
 40 41  2  0     0  0
 41 39  1  0     0  0
 42 32  1  0     0  0
 43 44  1  0     0  0
 44 35  2  0     0  0
 45 34  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 37  2  0     0  0
  8 11  2  0     0  0
 23 22  1  0     0  0
 43 36  2  0     0  0
 26 40  1  0     0  0
M  CHG  2  19   1  28  -1
M  END

><pIC50 value against TTDR00538>
5.31875876262441

><pIC50 value against TTDC00182>
7.20065945054642

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    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  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDC00182>
6.2518119729938

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
    0.2667   -1.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167   -1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3208   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -3.0625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -3.8792    0.0000 N   0  3  3  0  0  0           0  0  0
    0.4042    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.8292    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 26  2  0     0  0
 38 37  1  0     0  0
  6 39  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  CHG  1  21   1
M  END

><pIC50 value against TTDR00538>
7.36653154442041

><pIC50 value against TTDC00182>
7.85387196432176

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 17 24  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDC00182>
5.42021640338319

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 11  1  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 19  2  0     0  0
 27 21  2  0     0  0
 28 31  1  0     0  0
 10 29  1  1     0  0
  1 30  1  6     0  0
 31 23  2  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 25  2  0     0  0
 38 28  2  0     0  0
 39 29  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 40  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 35 42  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.08724669632868

><pIC50 value against TTDC00182>
7.44369749923271

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 25  2  0     0  0
 35 25  1  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
 41 35  2  0     0  0
 42 34  1  0     0  0
 43 41  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 31 38  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.72124639904717

><pIC50 value against TTDC00182>
7.30102999566398

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    1.5375   -4.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8875   -3.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0500   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3500   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -4.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -5.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -6.2042    0.0000 N   0  3  3  0  0  0           0  0  0
    1.6750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -4.1542    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 24  1  0     0  0
 34 37  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 26  2  0     0  0
  6 38  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 34 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  CHG  1  21   1
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDC00182>
7.49485002168009

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12 17  2  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 16  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 23  1  0     0  0
  5  6  2  0     0  0
 12 18  1  0     0  0
  7 11  1  0     0  0
 19 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.53760200210104

><pIC50 value against TTDC00182>
5.53760200210104

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9917    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  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDC00182>
5.32790214206428

$$$$

          11280715262D 1   1.00000     0.00000     0

 41 48  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 23  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 23  1  0     0  0
 34 21  1  0     0  0
 35 27  1  0     0  0
 36 33  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
  6 41  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.88605664769316

><pIC50 value against TTDC00182>
6.58502665202918

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDR00538>
7.30980391997149

><pIC50 value against TTDC00182>
10.0969100130081

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.9542   -2.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3042   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -1.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8042    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.7875    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 22  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 33  1  0     0  0
 33 23  1  0     0  0
 34 20  1  0     0  0
 35 26  1  0     0  0
 36 29  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 39 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDC00182>
7.85387196432176

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    7.4375   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  1     0  0
  7 20  1  0     0  0
 18 10  1  0     0  0
  3  5  1  0     0  0
  9  8  2  0     0  0
  9 19  1  0     0  0
 34 29  2  0     0  0
 13 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDC00182>
7.88605664769316

$$$$

  CDK    9/16/09,10:5

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.7047  -16.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000  -16.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241  -15.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820  -15.4880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262  -16.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148  -15.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955  -15.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285  -15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510  -16.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982  -16.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939  -16.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712  -16.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724  -15.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497  -15.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836  -14.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421  -14.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149  -14.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250  -14.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308  -17.5751    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0334  -15.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472  -14.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709  -14.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146  -16.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718  -14.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951  -14.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143  -13.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044  -12.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841  -13.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202  -12.1373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  2  3  2  0  0  0  0 
  7  8  1  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 
 17 13  1  0  0  0  0 
  3  4  1  0  0  0  0 
  6 18  2  0  0  0  0 
  5  9  1  0  0  0  0 
  1 19  1  0  0  0  0 
  9 14  2  0  0  0  0 
  8 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8 21  1  1  0  0  0 
 13 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  2  0  0  0  0 
 12  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDC00182>
7.39794000867204

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.9000   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.0917    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  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 19  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.07572071393812

><pIC50 value against TTDC00182>
5.10790539730952

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    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  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 15 24  2  0     0  0
 16 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDC00182>
5.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 18 22  1  1     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 30  1  0     0  0
  6 38  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 34 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.48148606012211

><pIC50 value against TTDC00182>
7

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 15  2  0     0  0
 19 14  2  0     0  0
 11 20  1  1     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 16  2  0     0  0
 27 22  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 25  1  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 19  1  0     0  0
 34 18  1  0     0  0
 35 21  2  0     0  0
 36 20  1  0     0  0
 37 25  2  0     0  0
 38 28  1  0     0  0
 39 35  1  0     0  0
 40 31  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 40  1  0     0  0
 44 39  2  0     0  0
  6 45  1  6     0  0
  6 17  1  0     0  0
 19  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 33  2  0     0  0
  8 12  2  0     0  0
 23 22  1  0     0  0
 43 34  2  0     0  0
 37 44  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.32790214206428

><pIC50 value against TTDC00182>
6.63827216398241

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.4417    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0167   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2292    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.9583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6542    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16 15  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 33  1  0     0  0
 26 29  1  0     0  0
 27  8  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30 31  2  0     0  0
 31 15  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
 32 17  2  0     0  0
  9 20  1  0     0  0
  7 26  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.27572413039921

><pIC50 value against TTDC00182>
6.74472749489669

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667    1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9375    0.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -6.0375    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 19  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 18  2  0     0  0
 14 12  1  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 25  1  0     0  0
 23  9  2  0     0  0
 24 27  2  0     0  0
 25 12  2  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
  5 15  1  0     0  0
 26 17  1  0     0  0
 24 13  1  0     0  0
  3 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.14874165128093

><pIC50 value against TTDC00182>
5.82390874094432

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.5417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000    0.1458    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  8  1  0     0  0
  5  9  2  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10 15  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 20  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19  3  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22  5  1  0     0  0
 23  4  1  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
  7 18  1  0     0  0
  3  4  2  0     0  0
 14 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.29242982390206

><pIC50 value against TTDC00182>
6.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   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  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 26  1  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 22 20  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.61978875828839

><pIC50 value against TTDC00182>
6.74472749489669

$$$$
