
          11280715142D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
    2.6750   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5750   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9250   -5.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.8417    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11 13  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  1     0  0
 21 13  1  0     0  0
  4 22  1  6     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 34  1  0     0  0
 34 28  2  0     0  0
 35 32  1  0     0  0
  6 36  1  6     0  0
 12  6  1  0     0  0
 10 17  1  0     0  0
  7  3  1  0     0  0
  9 16  1  0     0  0
 30 35  2  0     0  0
  9 11  1  0     0  0
 18 19  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00182>
6.94309514866353

$$$$

  SciTegic03151118422D

 37 41  0  0  0  0            999 V2000
   -4.0468   -3.3364    0.0000 C   0  0
   -4.5468   -4.2024    0.0000 C   0  0
   -7.2788   -4.2024    0.0000 C   0  0
   -7.7788   -3.3364    0.0000 C   0  0
   -3.3147   -2.3364    0.0000 C   0  0
    4.0000    0.0000    0.0000 C   0  0
   -2.4487   -1.8364    0.0000 C   0  0
   -4.1808   -1.8364    0.0000 C   0  0
    3.0000    0.0000    0.0000 C   0  0
    4.5000   -0.8660    0.0000 C   0  0
    1.5000    0.8660    0.0000 C   0  0
    1.0000    1.7321    0.0000 C   0  0
   -3.3147   -0.3364    0.0000 C   0  0
    3.0000   -1.7321    0.0000 C   0  0
   -1.4781    0.6581    0.0000 C   0  0
   -5.0468   -2.3364    0.0000 C   0  0
   -6.7788   -2.3364    0.0000 C   0  0
   -2.4487   -0.8364    0.0000 C   0  0
   -4.1808   -0.8364    0.0000 C   0  0
    2.5000   -0.8660    0.0000 C   0  0
   -5.9128   -1.8364    0.0000 C   0  0
    4.0000   -1.7321    0.0000 C   0  0
   -1.5827   -0.3364    0.0000 C   0  0
    1.0000    0.0000    0.0000 C   0  0
   -0.5000    0.8660    0.0000 C   0  0
   -5.0468   -0.3364    0.0000 C   0  0
   -5.0468   -3.3364    0.0000 C   0  0
   -6.7788   -3.3364    0.0000 C   0  0
    0.0000    1.7321    0.0000 N   0  0
    1.5000   -0.8660    0.0000 N   0  0
   -5.9128   -0.8364    0.0000 N   0  0
   -0.6691   -0.7431    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
   -5.9128   -3.8364    0.0000 N   0  0
    4.5000   -2.5981    0.0000 O   0  0
   -5.0468    0.6636    0.0000 O   0  0
   -5.9128   -4.8364    0.0000 O   0  4
  1 27  1  0
  2 27  1  0
  3 28  1  0
  4 28  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 18  1  0
  8 19  2  0
  9 20  1  0
 10 22  2  0
 11 12  1  0
 11 24  2  0
 12 29  2  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 22  1  0
 15 23  1  0
 15 25  2  0
 16 21  1  0
 16 27  1  0
 17 21  1  0
 17 28  1  0
 18 23  1  0
 19 26  1  0
 20 30  1  0
 21 31  1  0
 22 35  1  0
 23 32  2  0
 24 30  1  0
 24 33  1  0
 25 29  1  0
 25 33  1  0
 26 31  2  3
 26 36  1  0
 27 34  1  0
 28 34  1  0
 32 33  1  0
 34 37  1  0
M  RAD  1  37   2
M  END

><pIC50 value against TTDS00008>
8.48148606012211

><pIC50 value against TTDC00182>
5.88605664769316

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 29  0     0  0            999 V2000
    1.9917   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  8  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
  9 12  1  0     0  0
  5  4  1  0     0  0
 14 11  2  0     0  0
 21 23  2  0     0  0
  8 10  1  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDC00182>
5.92226882034761

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.6417   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6375   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 12  6  1  0     0  0
 10 16  1  0     0  0
  7  3  1  0     0  0
  9 17  1  0     0  0
 30 33  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDC00182>
7.48148606012211

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    8.8417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1375    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0292   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1625   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 28  1  0     0  0
 20 33  1  0     0  0
 21 29  1  0     0  0
 22  9  1  0     0  0
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 24 13  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 34  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
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 31 32  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
  7  5  1  0     0  0
 11 15  1  0     0  0
  9 12  1  0     0  0
 36 26  1  0     0  0
 16 27  1  0     0  0
 31 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.44855000202713

><pIC50 value against TTDC00182>
6.17198493577602

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00182>
5.92081875395237

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.4750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 27  1  0     0  0
 19 32  1  0     0  0
 20 28  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 18  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 29  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 35 26  1  0     0  0
 25 36  1  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.83863199776503

><pIC50 value against TTDC00182>
7.06550154875643

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00182>
10.0969100130081

$$$$

  SciTegic12111210002D

 33 38  0  0  0  0            999 V2000
   -0.4417    1.8667    0.0000 C   0  0
    0.3833    1.8667    0.0000 C   0  0
    0.8708    1.2000    0.0000 C   0  0
   -0.6958    2.6542    0.0000 C   0  0
   -0.8542    1.1542    0.0000 C   0  0
    0.6417    2.6542    0.0000 C   0  0
   -0.0292    3.1375    0.0000 N   0  0
   -0.8542   -0.2750    0.0000 C   0  0
   -0.4417    0.4375    0.0000 N   0  0
   -1.6792   -0.2750    0.0000 N   0  0
    0.6583    0.4042    0.0000 C   0  0
   -0.4417   -0.9917    0.0000 N   0  0
   -1.6792    1.1542    0.0000 C   0  0
    1.6917    1.2417    0.0000 C   0  0
    1.3500   -0.0458    0.0000 N   0  0
   -2.0917    0.4375    0.0000 C   0  0
    1.9875    0.4750    0.0000 C   0  0
    0.3833   -2.4208    0.0000 N   0  0
   -1.4792    2.9083    0.0000 O   0  0
    1.4250    2.9083    0.0000 O   0  0
   -0.8542   -1.7042    0.0000 C   0  0
    0.3833   -0.9917    0.0000 C   0  0
    0.7958   -1.7042    0.0000 C   0  0
   -0.4417   -2.4208    0.0000 C   0  0
   -2.0917    1.8667    0.0000 C   0  0
    2.2125    1.8833    0.0000 C   0  0
    0.7958   -3.1333    0.0000 C   0  0
   -2.9167    0.4375    0.0000 C   0  0
    2.8042    0.3458    0.0000 C   0  0
   -2.9167    1.8667    0.0000 C   0  0
    3.0292    1.7542    0.0000 C   0  0
   -3.3292    1.1542    0.0000 C   0  0
    3.3250    0.9875    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  4  1  0
  8  9  1  0
  9  5  2  0
 10 16  1  0
 11  3  2  0
 12  8  1  0
 13  5  1  0
 14  3  1  0
 15 11  1  0
 16 13  2  0
 17 14  2  0
 18 23  1  0
 19  4  2  0
 20  6  2  0
 21 12  1  0
 22 12  1  0
 23 22  1  0
 24 21  1  0
 25 13  1  0
 26 14  1  0
 27 18  1  0
 28 16  1  0
 29 17  1  0
 30 25  2  0
 31 26  2  0
 32 30  1  0
 33 31  1  0
  7  6  1  0
 17 15  1  0
  8 10  2  0
 28 32  2  0
 33 29  2  0
 18 24  1  0
M  END

><pIC50 value against TTDS00008>
5.4089353929735

><pIC50 value against TTDC00182>
8.67778070526608

$$$$

  SciTegic04301217312D

 24 27  0  0  0  0            999 V2000
    8.4694  -25.9866    0.0000 C   0  0
    9.2897  -25.8987    0.0000 C   0  0
    9.6221  -25.1485    0.0000 C   0  0
    9.1380  -24.4811    0.0000 N   0  0
    8.3177  -24.5690    0.0000 C   0  0
    7.9814  -25.3242    0.0000 C   0  0
    5.0930  -27.0954    0.0000 C   0  0
    5.0918  -27.9218    0.0000 C   0  0
    5.8059  -28.3342    0.0000 C   0  0
    5.8041  -26.6830    0.0000 C   0  0
    6.5187  -27.0917    0.0000 C   0  0
    6.5190  -27.9219    0.0000 C   0  0
    7.3085  -28.1782    0.0000 N   0  0
    7.3081  -26.8350    0.0000 C   0  0
    7.8001  -27.5050    0.0000 C   0  0
    8.6218  -27.4145    0.0000 C   0  0
    8.9579  -26.6549    0.0000 N   0  0
    7.6379  -26.0744    0.0000 C   0  0
    9.1086  -28.0794    0.0000 O   0  0
    7.1500  -25.4140    0.0000 C   0  0
    6.6613  -24.7505    0.0000 N   0  0
    5.8061  -29.1583    0.0000 Cl  0  0
    4.3778  -28.3333    0.0000 Cl  0  0
    7.5623  -28.9622    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
 12 13  1  0
 13 15  1  0
 14 11  1  0
 14 15  2  0
  1  2  1  0
  7  8  2  0
  1  6  1  0
  8  9  1  0
 14 18  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
  1 18  1  0
  9 12  2  0
 16 19  2  0
  2  3  1  0
 11 10  2  0
 20 21  3  0
 18 20  1  0
 10  7  1  0
  9 22  1  0
 11 12  1  0
  8 23  1  0
  3  4  1  0
 13 24  1  0
M  END

><pIC50 value against TTDS00008>
5.14266750356873

><pIC50 value against TTDC00182>
5.65757731917779

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 40  0     1  0            999 V2000
    1.2917   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2000   -2.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1625    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    2.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0125   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  1  1  1     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21 15  2  0     0  0
 13 22  1  6     0  0
 13 23  1  1     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 16 26  1  0     0  0
 16 27  1  0     0  0
 28 17  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 32  1  0     0  0
 32 24  2  0     0  0
 33 28  2  0     0  0
 34 29  2  0     0  0
  4 11  1  0     0  0
 13 16  1  0     0  0
 25 31  2  0     0  0
  8  7  1  0     0  0
 17 19  2  0     0  0
 20 18  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00182>
7.10237290870956

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 40  0     1  0            999 V2000
    1.2917   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2000   -2.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1625    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    2.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  1  1  1     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21 15  2  0     0  0
 13 22  1  1     0  0
 13 23  1  6     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 16 26  1  0     0  0
 16 27  1  0     0  0
 28 17  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 32  1  0     0  0
 32 24  2  0     0  0
 33 28  2  0     0  0
 34 29  2  0     0  0
  4 11  1  0     0  0
 13 16  1  0     0  0
 25 31  2  0     0  0
  8  7  1  0     0  0
 17 19  2  0     0  0
 20 18  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.18708664335714

><pIC50 value against TTDC00182>
6.66154350639539

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00182>
7.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -1.8083    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    3.4833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000    3.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2875    4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4500    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250    5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958    4.2292    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  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 28  1  0     0  0
 19 31  1  0     0  0
 20 30  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 33  1  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
 32 20  1  0     0  0
 33 19  1  0     0  0
 34 27  1  0     0  0
 35 23  2  0     0  0
 36 24  2  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 14 11  1  0     0  0
 38 26  2  0     0  0
 37 25  2  0     0  0
 29 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85078088734462

><pIC50 value against TTDC00182>
6.95860731484177

$$$$
