
          11280715062D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    7.1750    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417    1.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    2.4250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4083    1.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2417    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    2.2333    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4083    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708    2.8333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6958   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  2  3  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 18  1  0     0  0
 10  4  1  6     0  0
 11 12  1  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16 24  1  0     0  0
 17 23  1  0     0  0
 18  7  1  0     0  0
 19  1  1  0     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25  5  1  0     0  0
 26 28  2  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 20  1  0     0  0
 31 20  2  0     0  0
 32 13  1  0     0  0
 33 30  2  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
  7 11  2  0     0  0
  4 17  1  0     0  0
 27 26  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00112>
5.45593195564972

><pIC50 value against TTDS00086>
6.72124639904717

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    9.1792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7667    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    1.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2042   -0.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7167    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792    0.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500    1.5333    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2042   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5417    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  9  3  0     0  0
  7 18  1  0     0  0
  8  2  1  0     0  0
  9 35  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14  8  1  0     0  0
 15  1  2  0     0  0
 16 25  1  0     0  0
 17 24  1  0     0  0
 18  3  1  0     0  0
 19  1  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 31  1  0     0  0
 27 32  1  0     0  0
 28 12  1  0     0  0
 29 22  1  0     0  0
 30 20  1  0     0  0
 31 23  2  0     0  0
 32 21  2  0     0  0
 33 27  1  0     0  0
 34 26  1  0     0  0
 35 36  1  0     0  0
 36 12  1  0     0  0
  3 10  2  0     0  0
 17  2  1  0     0  0
 30 27  2  0     0  0
 29 26  2  0     0  0
M  END

><pIC50 value against TTDS00112>
6.76955107862173

><pIC50 value against TTDS00086>
6.25963731050576

$$$$

          11280715432D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
    1.2917    4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2917    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7250    3.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917    4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625    4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2625   -4.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7250    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    5.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  5  3  0     0  0
  4  2  1  0     0  0
  5 37  1  0     0  0
  6 38  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 28  2  0     0  0
 22 26  2  0     0  0
 23 35  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 18  1  0     0  0
 29 15  2  0     0  0
 30 22  1  0     0  0
 31 21  1  0     0  0
 32 14  2  0     0  0
 33 14  1  0     0  0
 34 32  1  0     0  0
 35 33  2  0     0  0
 36 23  1  0     0  0
 37 39  1  0     0  0
 38 42  1  0     0  0
 39  7  1  0     0  0
 40 25  1  0     0  0
 41 36  1  0     0  0
 42 43  1  0     0  0
 43 41  1  0     0  0
 44 40  1  0     0  0
 45 40  1  0     0  0
 23 34  2  0     0  0
 13  2  1  0     0  0
 21 27  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.75448733218585

><pIC50 value against TTDS00086>
8.11975822410452

$$$$

          11280715452D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -2.8125    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.8833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0833    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3000    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0083   -1.7750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 21  1  0     0  0
  8  7  3  0     0  0
  9 23  1  0     0  0
 10  2  1  0     0  0
 11 37  1  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20  4  1  0     0  0
 21 30  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 33  1  0     0  0
 27 11  1  0     0  0
 28 24  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 35  1  0     0  0
 34  9  1  0     0  0
 35 34  1  0     0  0
 36  8  1  0     0  0
 37 36  1  0     0  0
 38 12  2  0     0  0
 39 13  1  0     0  0
 40 39  2  0     0  0
 22  9  1  0     0  0
 16 19  1  0     0  0
 38 40  1  0     0  0
 15 24  2  0     0  0
 29 21  2  0     0  0
M  END

><pIC50 value against TTDS00112>
6.73282827159699

><pIC50 value against TTDS00086>
7.72124639904717

$$$$

          11280715452D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -3.0458    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4250   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.8458    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4833    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7083   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0333   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 21  1  0     0  0
  8  7  3  0     0  0
  9 23  1  0     0  0
 10  2  1  0     0  0
 11 36  1  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20  4  1  0     0  0
 21 30  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 33  1  0     0  0
 27 11  1  0     0  0
 28 24  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 39  1  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 34  1  0     0  0
 37 12  2  0     0  0
 38 13  1  0     0  0
 39 41  1  0     0  0
 40 35  1  0     0  0
 41 40  1  0     0  0
 42 38  2  0     0  0
 22  9  1  0     0  0
 16 19  1  0     0  0
 37 42  1  0     0  0
 15 24  2  0     0  0
 29 21  2  0     0  0
M  END

><pIC50 value against TTDS00112>
7.24412514432751

><pIC50 value against TTDS00086>
7.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -0.8083   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3667    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3667    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042    4.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5625   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2500   -4.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8125    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  3  3  0     0  0
  6 18  1  0     0  0
  7 38  1  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13 32  1  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21 27  2  0     0  0
 22 26  2  0     0  0
 23 35  1  0     0  0
 24  7  1  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 14  2  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 23  2  0     0  0
 34 23  1  0     0  0
 35 40  1  0     0  0
 36  5  1  0     0  0
 37  6  1  0     0  0
 38 36  1  0     0  0
 39 20  1  0     0  0
 40 42  1  0     0  0
 41 37  1  0     0  0
 42 41  1  0     0  0
 43 39  1  0     0  0
  6 19  1  0     0  0
 22 25  1  0     0  0
 21 28  1  0     0  0
 13 31  2  0     0  0
M  END

><pIC50 value against TTDS00112>
7.14266750356873

><pIC50 value against TTDS00086>
8.2298847052129

$$$$

          11280715442D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    6.3125    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.1458    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000    0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9000    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    1.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3500   -1.2875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  5  3  0     0  0
  4  2  1  1     0  0
  5 32  1  0     0  0
  6 30  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 22  2  0     0  0
 20 28  2  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 19  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 20  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 32 33  1  0     0  0
 33  7  1  0     0  0
 34 13  1  0     0  0
 35 13  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
 38 37  2  0     0  0
 20 27  1  0     0  0
  2 10  1  0     0  0
 23 19  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.67162039656126

><pIC50 value against TTDS00086>
6.51570016065321

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    1.5750    5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5750    2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542    4.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3458   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -4.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3000   -1.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0917    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5750    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  5  3  0     0  0
  4  2  1  0     0  0
  5 36  1  0     0  0
  6 37  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11 19  1  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 28  2  0     0  0
 22 26  1  0     0  0
 23 34  2  0     0  0
 24  7  1  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 17  2  0     0  0
 28 18  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 14  1  0     0  0
 32 14  2  0     0  0
 33 31  2  0     0  0
 34 32  1  0     0  0
 35 23  1  0     0  0
 36 38  1  0     0  0
 37 40  1  0     0  0
 38  7  1  0     0  0
 39 35  1  0     0  0
 40 41  1  0     0  0
 41 39  1  0     0  0
 33 23  1  0     0  0
 11  2  1  0     0  0
 22 25  2  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDS00112>
7.05060999335509

><pIC50 value against TTDS00086>
8.44009337496389

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    8.1625    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3250    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667    0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292    2.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.7583    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0542    1.4833    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0417    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5250   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    2.1708    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8125   -2.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 16  1  0     0  0
  4  6  3  0     0  0
  5  2  1  0     0  0
  6 35  1  0     0  0
  7 15  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12 23  1  0     0  0
 13 22  1  0     0  0
 14  7  1  0     0  0
 15  4  1  6     0  0
 14 16  1  1     0  0
 17  1  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24 27  1  0     0  0
 25 28  1  0     0  0
 26  8  1  0     0  0
 27 19  2  0     0  0
 28 21  2  0     0  0
 29 18  1  0     0  0
 30 20  1  0     0  0
 31 34  1  0     0  0
 32 25  1  0     0  0
 33 24  1  0     0  0
 34 15  1  0     0  0
 35 36  1  0     0  0
 36  8  1  0     0  0
 14 31  1  0     0  0
 13  2  1  0     0  0
 30 25  2  0     0  0
 29 24  2  0     0  0
M  END

><pIC50 value against TTDS00112>
6.85387196432176

><pIC50 value against TTDS00086>
6.18045606445813

$$$$

          11280715442D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    6.3917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    0.0708    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667    0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4333   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2083    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2708   -1.3625    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8333    2.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  5  3  0     0  0
  4  2  1  0     0  0
  5 38  1  0     0  0
  6 36  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11 19  1  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 28  1  0     0  0
 22 26  1  0     0  0
 23 34  1  0     0  0
 24  7  1  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 35 23  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 39  1  0     0  0
 39  7  1  0     0  0
 23 33  2  0     0  0
  2 11  1  0     0  0
 25 22  2  0     0  0
 27 21  2  0     0  0
M  END

><pIC50 value against TTDS00112>
7.31875876262441

><pIC50 value against TTDS00086>
6.53017798402184

$$$$

          11280715452D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    6.3625    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.1833    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042    0.8375    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6833   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5708   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    0.8458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1333    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  5  3  0     0  0
  4  2  1  1     0  0
  5 30  1  0     0  0
  6 31  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 28  1  0     0  0
 21  7  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 19  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 20  1  0     0  0
 30 32  1  0     0  0
 31 36  1  0     0  0
 32  7  1  0     0  0
 33 13  1  0     0  0
 34 13  2  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 34  1  0     0  0
 39 33  2  0     0  0
 40 38  2  0     0  0
 20 27  2  0     0  0
  2 10  1  0     0  0
 23 19  2  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00112>
7.16749108729376

><pIC50 value against TTDS00086>
7.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    5.6292    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.1708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    1.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0292    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2875    0.7583    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1667    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1375    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125    1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4333    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    2.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 16  1  0     0  0
  9  2  1  6     0  0
 10  3  2  0     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
 13  1  2  0     0  0
 14 21  1  0     0  0
 15 22  1  0     0  0
 16  6  1  0     0  0
 17  1  1  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23  4  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 26 19  2  0     0  0
 27 24  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  6 11  2  0     0  0
  2 14  1  0     0  0
 26 24  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00112>
5.76955107862173

><pIC50 value against TTDS00086>
8.39794000867204

$$$$

          11280715452D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    6.3375   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    0.7333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125    1.0708    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3500   -0.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  5  3  0     0  0
  4  2  1  1     0  0
  5 32  1  0     0  0
  6 29  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 22  2  0     0  0
 20 28  2  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 19  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 30  1  0     0  0
 30 34  1  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33  7  1  0     0  0
 34 31  1  0     0  0
 35 13  1  0     0  0
 36 13  2  0     0  0
 37 35  2  0     0  0
 38 36  1  0     0  0
 39 38  2  0     0  0
 20 27  1  0     0  0
  2 10  1  0     0  0
 23 19  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDS00112>
7.01772876696043

><pIC50 value against TTDS00086>
8.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    7.8917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    0.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0542    1.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.2750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4375    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000    0.6125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7958    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.5083    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7917    1.2333    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7750    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0833   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    1.9208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 15  1  0     0  0
  4  6  3  0     0  0
  5  2  1  6     0  0
  6 29  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12 21  1  0     0  0
 13  7  1  0     0  0
 14  4  1  1     0  0
 13 15  1  6     0  0
 16  1  1  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22 24  1  0     0  0
 23  8  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 29 30  1  0     0  0
 30  8  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 33  2  0     0  0
 13 26  1  0     0  0
 11  2  1  0     0  0
 25 22  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.29242982390206

><pIC50 value against TTDS00086>
6.74472749489669

$$$$

          11280715432D 1   1.00000     0.00000     0

 48 52  0     0  0            999 V2000
    1.1542    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -2.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1542    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5542    3.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542    3.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    3.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0208   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -1.7792    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2250   -4.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500    5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  5  3  0     0  0
  4  2  1  0     0  0
  5 38  1  0     0  0
  6 39  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 22 26  2  0     0  0
 23 28  2  0     0  0
 24 35  1  0     0  0
 25  7  1  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 18  1  0     0  0
 29 15  2  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 14  2  0     0  0
 33 14  1  0     0  0
 34 32  1  0     0  0
 35 33  2  0     0  0
 36 21  1  0     0  0
 37 24  1  0     0  0
 38 40  1  0     0  0
 39 44  1  0     0  0
 40  7  1  0     0  0
 41 37  1  0     0  0
 42 36  2  0     0  0
 43 36  1  0     0  0
 44 45  1  0     0  0
 45 41  1  0     0  0
 46 42  1  0     0  0
 47 43  2  0     0  0
 48 47  1  0     0  0
 48 46  2  0     0  0
 24 34  2  0     0  0
 13  2  1  0     0  0
 23 27  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.82390874094432

><pIC50 value against TTDS00086>
7.74957999769111

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    8.1625    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3250    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7042    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667    0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292    2.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.7583    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0542    1.4833    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0417    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    2.1708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 15  1  0     0  0
  4  6  3  0     0  0
  5  2  1  6     0  0
  6 29  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12 21  1  0     0  0
 13  7  1  0     0  0
 14  4  1  6     0  0
 13 15  1  1     0  0
 16  1  1  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22 24  1  0     0  0
 23  8  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 29 30  1  0     0  0
 30  8  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 33  2  0     0  0
 13 26  1  0     0  0
 11  2  1  0     0  0
 25 22  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.50863830616573

><pIC50 value against TTDS00086>
7.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    1.3542    4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3542    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3500    4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    4.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9167    4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5833   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8208   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.0208   -1.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8000    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    5.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  5  3  0     0  0
  4  2  1  0     0  0
  5 36  1  0     0  0
  6 37  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 28  2  0     0  0
 22 26  2  0     0  0
 23 34  1  0     0  0
 24  8  1  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 18  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 35 23  1  0     0  0
 36 39  1  0     0  0
 37 41  1  0     0  0
 38  7  1  0     0  0
 39  8  1  0     0  0
 40 35  1  0     0  0
 41 44  1  0     0  0
 42 38  1  0     0  0
 43 38  1  0     0  0
 44 40  1  0     0  0
 33 23  2  0     0  0
 13  2  1  0     0  0
 22 25  1  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.99139982823808

><pIC50 value against TTDS00086>
8.01999662841625

$$$$

          11280715452D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -2.9333    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3375   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4250    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0208   -0.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0667   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 21  1  0     0  0
  8  7  3  0     0  0
  9 23  1  0     0  0
 10  2  1  0     0  0
 11 37  1  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20  4  1  0     0  0
 21 30  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 35  1  0     0  0
 27 11  1  0     0  0
 28 24  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  9  1  0     0  0
 34 33  1  0     0  0
 35 40  1  0     0  0
 36  8  1  0     0  0
 37 36  1  0     0  0
 38 12  2  0     0  0
 39 13  1  0     0  0
 40 34  1  0     0  0
 41 39  2  0     0  0
 22  9  1  0     0  0
 16 19  1  0     0  0
 38 41  1  0     0  0
 15 24  2  0     0  0
 29 21  2  0     0  0
M  END

><pIC50 value against TTDS00112>
6.71219827006977

><pIC50 value against TTDS00086>
7.85387196432176

$$$$

          11280715432D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.8333   -2.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4625    4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4625    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9250    4.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7583   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -1.2292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2958   -4.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9292    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    3.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  3  3  0     0  0
  6 18  1  0     0  0
  7 38  1  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13 32  1  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21 27  2  0     0  0
 22 26  2  0     0  0
 23 35  1  0     0  0
 24  7  1  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 14  2  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 23  2  0     0  0
 34 23  1  0     0  0
 35 40  1  0     0  0
 36  5  1  0     0  0
 37  6  1  0     0  0
 38 36  1  0     0  0
 39 20  1  0     0  0
 40 42  1  0     0  0
 41 37  1  0     0  0
 42 41  1  0     0  0
  6 19  1  0     0  0
 22 25  1  0     0  0
 21 28  1  0     0  0
 13 31  2  0     0  0
M  END

><pIC50 value against TTDS00112>
7.04575749056067

><pIC50 value against TTDS00086>
8.30016227413275

$$$$

          11280715452D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    6.4167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.6458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    0.9833    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8250   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5208    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9458    3.6833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9042   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  5  3  0     0  0
  4  2  1  0     0  0
  5 38  1  0     0  0
  6 35  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11 19  1  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 28  1  0     0  0
 22 26  1  0     0  0
 23 34  1  0     0  0
 24  7  1  0     0  0
 25 15  1  0     0  0
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 28 18  2  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 35 36  1  0     0  0
 36 40  1  0     0  0
 37 23  1  0     0  0
 38 39  1  0     0  0
 39  7  1  0     0  0
 40 37  1  0     0  0
 23 33  2  0     0  0
  2 11  1  0     0  0
 25 22  2  0     0  0
 27 21  2  0     0  0
M  END

><pIC50 value against TTDS00112>
7.04575749056067

><pIC50 value against TTDS00086>
6.96257350205938

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    6.8125    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    0.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4875    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8750    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4458    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    1.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3000    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0208    1.8708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1792    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  8  3  0     0  0
  7 17  1  0     0  0
  8 29  1  0     0  0
  9  2  1  6     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  1  2  0     0  0
 15 22  1  0     0  0
 16 23  1  0     0  0
 17  3  1  0     0  0
 18  1  1  0     0  0
 19  9  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 26  1  0     0  0
 25 12  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 24  1  0     0  0
 29 30  1  0     0  0
 30 12  1  0     0  0
 31 19  1  0     0  0
 32 19  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 33  2  0     0  0
  3 10  2  0     0  0
 15  2  1  0     0  0
 27 24  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00112>
6.3767507096021

><pIC50 value against TTDS00086>
6.82390874094432

$$$$
