
          11280714552D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    2.0417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0417   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -0.7125    0.0000 N   0  3  0  0  0  0           0  0  0
    2.7542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3250   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.1250    0.0000 O   0  5  0  0  0  0           0  0  0
    4.2000    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9250   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7 12  1  0     0  0
  3  8  1  6     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 30  1  0     0  0
 15 24  1  0     0  0
 16 23  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
 31 34  1  0     0  0
 32 33  1  0     0  0
 33 29  2  0     0  0
 34 25  1  0     0  0
 35 19  2  0     0  0
 36 19  1  0     0  0
 37 20  2  0     0  0
 38 20  1  0     0  0
 39 26  1  0     0  0
 40 37  1  0     0  0
 41 38  2  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 41  1  0     0  0
 45 43  1  0     0  0
  5  2  2  0     0  0
 32 12  2  0     0  0
  9 16  1  0     0  0
 44 40  2  0     0  0
 45 42  2  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDS00189>
5.55284196865778

><pIC50 value against TTDS00027>
10

$$$$

          11280715212D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    7.2042   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2042   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5750   -7.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 35  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19 28  1  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 36  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 10  1  0     0  0
 32  3  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 37  1  0     0  0
 16  3  1  0     0  0
 19 27  2  0     0  0
 18 20  1  0     0  0
 17 23  2  0     0  0
M  END

><pIC50 value against TTDS00189>
5.60906489289662

><pIC50 value against TTDS00027>
6.00305075150462

$$$$

          11280715212D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.4250   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3125   -7.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5792   -6.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 35  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19 29  2  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 36  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 19  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32  3  1  0     0  0
 33 14  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 16  3  1  0     0  0
 19 28  1  0     0  0
 18 22  2  0     0  0
 17 23  2  0     0  0
M  END

><pIC50 value against TTDS00189>
5.37571790416433

><pIC50 value against TTDS00027>
5.7851561519523

$$$$

  SciTegic12111210002D

 29 33  0  0  1  0            999 V2000
   -0.4625    0.9375    0.0000 C   0  0
   -0.7958    1.8625    0.0000 C   0  0
   -1.2333    0.3625    0.0000 N   0  0
    0.4667    0.7625    0.0000 C   0  0  1  0  0  0
    1.7167   -0.3042    0.0000 C   0  0  1  0  0  0
    1.1000    1.5000    0.0000 N   0  0
    2.0417   -1.2250    0.0000 C   0  0  1  0  0  0
    0.7667   -0.1167    0.0000 C   0  0
   -1.7583    1.8333    0.0000 C   0  0
   -2.0333    0.9125    0.0000 C   0  0
    2.3542    0.4208    0.0000 C   0  0  2  0  0  0
    1.4167   -1.9500    0.0000 C   0  0
    2.0417    1.3375    0.0000 C   0  0
   -0.1500    2.5958    0.0000 C   0  0
    0.7875    2.4125    0.0000 C   0  0
    3.0042   -1.4042    0.0000 C   0  0  2  0  0  0
    0.4792   -1.7625    0.0000 O   0  0
    3.3042    0.2458    0.0000 C   0  0
    3.6375   -0.6667    0.0000 C   0  0
    1.7375   -2.8667    0.0000 O   0  0
    3.3250   -2.3292    0.0000 O   0  0
   -2.4208    2.5458    0.0000 C   0  0
   -2.9708    0.7000    0.0000 C   0  0
    1.1167   -3.5917    0.0000 C   0  0
   -3.3708    2.3333    0.0000 C   0  0
   -3.6458    1.4000    0.0000 C   0  0
    1.0500   -1.0917    0.0000 H   0  0
    3.0167    1.1458    0.0000 H   0  0
   -0.0708    0.1250    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  8  1  0
  6  4  1  0
  7  5  1  0
  8  4  1  0
  9  2  1  0
 10  3  1  0
 11  5  1  0
  7 12  1  6
 13  6  1  0
 14  2  1  0
 15  6  1  0
 16  7  1  0
 17 12  2  0
 18 11  1  0
 19 18  1  0
 20 12  1  0
 16 21  1  6
 22  9  2  0
 23 10  2  0
 24 20  1  0
 25 22  1  0
 26 23  1  0
  5 27  1  6
 11 28  1  1
  4 29  1  6
  9 10  1  0
 14 15  1  0
 13 11  1  0
 25 26  2  0
 16 19  1  0
M  END

><pIC50 value against TTDS00189>
7.02227639471115

><pIC50 value against TTDS00027>
8.95860731484177

$$$$

  SciTegic01161211222D

 23 26  0  0  0  0            999 V2000
    5.1167   -2.5917    0.0000 N   0  0
    5.9125   -2.7292    0.0000 C   0  0
    6.2667   -3.5042    0.0000 C   0  0
    4.6042   -3.0792    0.0000 C   0  0
    5.0917   -4.3792    0.0000 N   0  0
    6.4125   -2.1042    0.0000 N   0  0
    5.8792   -4.2500    0.0000 C   0  0
    4.6042   -3.8917    0.0000 C   0  0
    3.9042   -2.6792    0.0000 C   0  0
    7.4042   -0.8292    0.0000 N   0  0
    7.2042   -2.2250    0.0000 C   0  0
    6.0917   -1.3542    0.0000 C   0  0
    3.9042   -4.3000    0.0000 C   0  0
    3.2125   -3.0792    0.0000 C   0  0
    6.6000   -0.7125    0.0000 C   0  0
    7.7042   -1.5875    0.0000 C   0  0
    7.0917   -3.4667    0.0000 C   0  0
    3.2125   -3.8917    0.0000 C   0  0
    2.5042   -2.6792    0.0000 Cl  0  0
    6.3292   -4.9500    0.0000 C   0  0
    7.9667   -0.2542    0.0000 C   0  0
    7.5417   -4.1667    0.0000 C   0  0
    7.1667   -4.9042    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  8  1  0
  6  2  1  0
  7  3  2  0
  8  4  1  0
  9  4  2  0
 10 15  1  0
 11  6  1  0
 12  6  1  0
 13  8  2  0
 14  9  1  0
 15 12  1  0
 16 11  1  0
 17  3  1  0
 18 14  2  0
 19 14  1  0
 20  7  1  0
 21 10  1  0
 22 17  2  0
 23 22  1  0
  5  7  1  0
 13 18  1  0
 16 10  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00189>
6.80687540164554

><pIC50 value against TTDS00027>
8.43179827593301

$$$$

          11280715212D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    6.8292   -3.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2625   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -3.0000    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5500   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8375   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -6.3167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3500   -1.3375    0.0000 F   0  0  0  0  0  0           0  0  0
   11.1167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  3  0     0  0
  4 17  1  0     0  0
  5 19  1  0     0  0
  6 36  1  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 30  1  0     0  0
 20 24  1  0     0  0
 21 25  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 15  2  0     0  0
 25 13  2  0     0  0
 26 37  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33  4  1  0     0  0
 34 16  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 18  4  1  0     0  0
 29 19  2  0     0  0
 20 22  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00189>
5.45842075605342

><pIC50 value against TTDS00027>
5.95860731484178

$$$$

          11280715212D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    8.5875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1750   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -4.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2500   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5 21  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 23  1  0     0  0
  9 12  2  0     0  0
 10 11  2  0     0  0
 11 14  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  8  2  0     0  0
 15  1  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25  4  2  0     0  0
 26 12  1  0     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
  7  6  1  0     0  0
 29 30  2  0     0  0
 22  5  1  0     0  0
 10  9  1  0     0  0
 17 24  1  0     0  0
M  END

><pIC50 value against TTDS00189>
5.74957999769111

><pIC50 value against TTDS00027>
5.87289520163519

$$$$

  SciTegic12131016252D

 22 23  0  0  0  0            999 V2000
    9.9958   -7.9083    0.0000 C   0  0
    9.9958   -8.7333    0.0000 C   0  0
   10.7079   -9.1417    0.0000 C   0  0
   11.4199   -8.7333    0.0000 N   0  0
   11.4199   -7.9083    0.0000 C   0  0
   10.7079   -7.4917    0.0000 C   0  0
    9.2802   -7.4979    0.0000 C   0  0
    8.5669   -7.9125    0.0000 C   0  0
    7.8512   -7.5021    0.0000 C   0  0
    7.1380   -7.9167    0.0000 C   0  0
   12.1337   -9.1469    0.0000 C   0  0
   12.8488   -8.7354    0.0000 C   0  0
   13.5627   -9.1489    0.0000 C   0  0
   14.2778   -8.7375    0.0000 C   0  0
   14.9916   -9.1510    0.0000 C   0  0
   14.2789   -7.9125    0.0000 O   0  0
   14.9877   -9.9761    0.0000 C   0  0
   15.7007  -10.3895    0.0000 C   0  0
   16.4168   -9.9780    0.0000 C   0  0
   16.4153   -9.1487    0.0000 C   0  0
   15.7017   -8.7390    0.0000 C   0  0
   14.2719  -10.3862    0.0000 C   0  0
  4 11  1  0
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 14 16  2  0
  7  8  1  0
 15 17  2  0
  1  6  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00189>
6

><pIC50 value against TTDS00027>
7.74472749489669

$$$$

  SciTegic12131016252D

 30 33  0  0  0  0            999 V2000
   -5.2514  -17.8833    0.0000 C   0  0
   -5.2526  -18.7107    0.0000 C   0  0
   -4.5378  -19.1235    0.0000 C   0  0
   -3.8213  -18.7102    0.0000 C   0  0
   -3.8242  -17.8797    0.0000 C   0  0
   -4.5396  -17.4705    0.0000 C   0  0
   -3.1062  -19.1216    0.0000 C   0  0
   -2.3924  -18.7079    0.0000 C   0  0
   -1.6773  -19.1193    0.0000 O   0  0
   -2.3937  -17.8829    0.0000 N   0  0
   -1.6799  -17.4693    0.0000 C   0  0
   -0.9670  -17.8808    0.0000 C   0  0
   -0.2553  -17.4707    0.0000 C   0  0
   -0.2524  -16.6453    0.0000 N   0  0
   -0.9673  -16.2317    0.0000 C   0  0
   -1.6853  -16.6435    0.0000 C   0  0
    0.4630  -16.2344    0.0000 C   0  0
    0.4648  -15.4094    0.0000 C   0  0
    1.1802  -14.9985    0.0000 C   0  0
    1.1820  -14.1735    0.0000 N   0  0
    1.8983  -13.7680    0.0000 C   0  0
    1.9021  -12.9466    0.0000 C   0  0
    1.1903  -12.5287    0.0000 O   0  0
    2.6100  -14.1851    0.0000 O   0  0
    0.4676  -13.7659    0.0000 C   0  0
    0.4738  -12.9410    0.0000 C   0  0
   -0.2364  -12.5250    0.0000 C   0  0
   -0.9532  -12.9328    0.0000 C   0  0
   -0.9555  -13.7609    0.0000 C   0  0
   -0.2446  -14.1732    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
 20 21  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 11 12  1  0
 21 24  2  0
  5  6  2  0
  6  1  1  0
 25 26  2  0
  1  2  2  0
 26 27  1  0
  4  7  1  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 11 16  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00189>
6

><pIC50 value against TTDS00027>
6.58502665202918

$$$$

  SciTegic12111210002D

 28 31  0  0  0  0            999 V2000
    0.9375   -1.9792    0.0000 C   0  0
    0.9292   -2.6917    0.0000 N   0  0
   -0.3208   -2.6750    0.0000 C   0  0
    0.2875   -3.0417    0.0000 C   0  0
    0.3042   -1.6167    0.0000 N   0  0
   -0.3208   -1.9625    0.0000 C   0  0
    3.3917   -0.5917    0.0000 C   0  0
    1.5542   -1.6417    0.0000 N   0  0
    2.7792   -0.9542    0.0000 N   0  0
   -0.9500   -3.0167    0.0000 C   0  0
    4.0125   -0.9292    0.0000 C   0  0
   -0.9250   -1.5917    0.0000 C   0  0
   -1.5833   -2.6542    0.0000 C   0  0
   -1.5708   -1.9417    0.0000 C   0  0
    4.2417   -1.5917    0.0000 O   0  0
    1.5417   -0.9500    0.0000 C   0  0
    2.1667   -2.0000    0.0000 C   0  0
    2.1667   -0.5792    0.0000 C   0  0
    2.7792   -1.6375    0.0000 C   0  0
    3.4042    0.0875    0.0000 O   0  0
    4.5792   -0.5125    0.0000 C   0  0
    4.9417   -1.5917    0.0000 C   0  0
    5.1542   -0.9292    0.0000 C   0  0
    0.2667   -3.7542    0.0000 N   0  0
   -2.2000   -2.9917    0.0000 O   0  0
   -2.1833   -1.5792    0.0000 O   0  0
   -2.7958   -1.9125    0.0000 C   0  0
   -2.7958   -2.6542    0.0000 C   0  0
  2  1  2  0
  3  6  1  0
  4  2  1  0
  5  1  1  0
  6  5  2  0
  7  9  1  0
  8  1  1  0
  9 19  1  0
 10  3  1  0
 11  7  1  0
 12  6  1  0
 13 14  1  0
 14 12  2  0
 15 11  1  0
 16  8  1  0
 17  8  1  0
 18 16  1  0
 19 17  1  0
 20  7  2  0
 21 11  2  0
 22 15  1  0
 23 21  1  0
 24  4  1  0
 25 13  1  0
 26 14  1  0
 27 26  1  0
 28 25  1  0
  3  4  2  0
  9 18  1  0
 10 13  2  0
 22 23  2  0
M  END

><pIC50 value against TTDS00189>
9.06550154875643

><pIC50 value against TTDS00027>
9.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    2.7042   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.5292    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8667    0.0000 O   0  5  0  0  0  0           0  0  0
    3.0417    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  3  8  1  1     0  0
  9 16  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 30  1  0     0  0
 15 23  1  0     0  0
 16 24  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
 31 34  1  0     0  0
 32 33  1  0     0  0
 33 29  2  0     0  0
 34 25  1  0     0  0
 35 20  2  0     0  0
 36 20  1  0     0  0
 37 19  2  0     0  0
 38 19  1  0     0  0
 39 26  1  0     0  0
 40 37  1  0     0  0
 41 38  2  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 45 41  1  0     0  0
  4  2  1  0     0  0
 32 12  2  0     0  0
  9 15  1  0     0  0
 44 42  2  0     0  0
 45 40  2  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDS00189>
5.72124639904717

><pIC50 value against TTDS00027>
8.32790214206428

$$$$

  SciTegic01161211212D

 18 19  0  0  0  0            999 V2000
   11.3385   -0.3083    0.0000 C   0  0
   11.3385   -1.1334    0.0000 C   0  0
   12.0506   -1.5418    0.0000 C   0  0
   12.0506    0.1083    0.0000 C   0  0
   12.7627   -0.3083    0.0000 C   0  0
   12.7611   -1.1316    0.0000 C   0  0
   13.4721   -1.5428    0.0000 C   0  0
   14.1852   -1.1319    0.0000 C   0  0
   14.1828   -0.3055    0.0000 C   0  0
   13.4712    0.1019    0.0000 C   0  0
   10.6228    0.1021    0.0000 N   0  0
   10.6204    0.9272    0.0000 C   0  0
    9.9046    1.3376    0.0000 C   0  0
    9.9022    2.1627    0.0000 C   0  0
    9.9095   -0.3125    0.0000 C   0  0
    9.1937    0.0979    0.0000 C   0  0
    8.4804   -0.3167    0.0000 C   0  0
   13.4692    0.9270    0.0000 O   0  0
  8  9  1  0
  5  4  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1  2  1  0
 11 12  1  0
  5  6  2  0
 12 13  1  0
  1  4  1  0
 13 14  1  0
  6  7  1  0
 11 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  3  6  1  0
 10 18  1  0
M  END

><pIC50 value against TTDS00189>
9.18045606445813

><pIC50 value against TTDS00027>
6.82

$$$$

          11280715212D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   12.7667   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2917   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -5.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6625   -5.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6625   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8125   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8500   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3292   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -7.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5792   -4.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   16.4125   -4.9292    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8875   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8500   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3667   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4 35  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 25  1  0     0  0
 18 22  2  0     0  0
 19 30  2  0     0  0
 20 21  1  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25 13  2  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 20  1  0     0  0
 32 20  2  0     0  0
 33  3  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
  3 15  1  0     0  0
 19 29  1  0     0  0
 17 23  2  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDS00189>
5.29413628771608

><pIC50 value against TTDS00027>
5.93181413825384

$$$$

          11280715212D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    7.7292   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8875   -4.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -7.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5000   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
   10.8417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  3  0     0  0
  3 18  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6 37  1  0     0  0
  7  6  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 31  1  0     0  0
 20  1  1  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25 13  2  0     0  0
 26 10  1  0     0  0
 27 38  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34  3  1  0     0  0
 35 20  1  0     0  0
 36 34  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
  3 17  1  0     0  0
 19 30  2  0     0  0
 21 23  2  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDS00189>
5.22329881601159

><pIC50 value against TTDS00027>
6.37986394502624

$$$$
