
          11280715202D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.5917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7500   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -9.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3167   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -8.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -7.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8875   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917  -10.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625  -11.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625  -12.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.1500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  5  7  1  1     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13 11  2  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16 15  2  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  4  2  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 32  1  0     0  0
 30 31  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 21  2  0     0  0
 34 23  2  0     0  0
 35 22  2  0     0  0
 36 29  1  0     0  0
 37 30  1  0     0  0
 38 34  1  0     0  0
  5 39  1  6     0  0
  8 16  1  0     0  0
 26 38  2  0     0  0
 13 12  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.48148606012211

><pIC50 value against TTDC00082>
7.29242982390206

$$$$

  SciTegic01161211212D

 30 33  0  0  0  0            999 V2000
   -3.8331  -18.7754    0.0000 C   0  0
   -3.8331  -19.6055    0.0000 C   0  0
   -3.1214  -20.0184    0.0000 C   0  0
   -3.1214  -18.3581    0.0000 C   0  0
   -2.4007  -18.7754    0.0000 C   0  0
   -2.4026  -19.6043    0.0000 C   0  0
   -1.7822  -20.0862    0.0000 C   0  0
   -1.7552  -18.2809    0.0000 N   0  0
   -0.9852  -18.4892    0.0000 C   0  0
   -0.6489  -19.2554    0.0000 C   0  0  1  0  0  0
   -1.0097  -19.9371    0.0000 N   0  0
   -1.9185  -17.4709    0.0000 C   0  0
   -0.4444  -17.8604    0.0000 O   0  0
   -2.1814  -20.8101    0.0000 C   0  0
   -3.0041  -20.8209    0.0000 C   0  0
   -3.4034  -21.5393    0.0000 C   0  0
   -2.9771  -22.2486    0.0000 C   0  0
   -2.1476  -22.2304    0.0000 C   0  0
   -1.7520  -21.5068    0.0000 C   0  0
    0.1763  -19.2857    0.0000 N   0  0
    0.5625  -20.0166    0.0000 C   0  0
    1.3875  -20.0469    0.0000 N   0  0
    0.1238  -20.7126    0.0000 O   0  0
    1.8263  -19.3463    0.0000 C   0  0
    2.6487  -19.3817    0.0000 C   0  0
    3.0873  -18.6820    0.0000 C   0  0
    2.7056  -17.9547    0.0000 C   0  0
    1.8717  -17.9269    0.0000 C   0  0
    1.4368  -18.6228    0.0000 C   0  0
    1.4874  -17.1974    0.0000 C   0  0
  3  6  1  0
 14 15  2  0
  5  4  1  0
 15 16  1  0
 16 17  2  0
  5  6  2  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  5  8  1  0
 10 20  1  6
  9 10  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
 11  7  2  0
 21 23  2  0
  8  9  1  0
 22 24  1  0
  1  2  1  0
 24 25  2  0
  8 12  1  0
 25 26  1  0
  1  4  2  0
 26 27  2  0
  9 13  2  0
 27 28  1  0
  2  3  2  0
 28 29  2  0
 29 24  1  0
  7 14  1  0
 28 30  1  0
M  END

><pIC50 value against TTDS00043>
8.95860731484177

><pIC50 value against TTDC00082>
8.69897000433602

$$$$

          11280715172D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
   10.7042   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -5.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3750   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9292   -6.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1667   -4.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4500   -5.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1750   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750  -10.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7375   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8042  -10.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7167   -7.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9292   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -7.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8875   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8042   -9.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5417   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7375   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4375  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -8.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7250   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0792   -7.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5417   -9.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2667   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3667   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5667   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042  -11.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4292   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0667  -10.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2042   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4292  -11.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0667  -11.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8292   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1917   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8292   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 21  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8 15  1  0     0  0
  9 10  1  0     0  0
 10  4  1  0     0  0
 11 13  1  0     0  0
 12 16  1  0     0  0
 13  3  2  0     0  0
  4 14  1  1     0  0
 15 23  1  0     0  0
 16  8  1  0     0  0
 17 38  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  3  1  0     0  0
 16 21  1  1     0  0
 22 14  1  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26  1  2  0     0  0
  7 27  1  6     0  0
 28  6  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31 17  2  0     0  0
 32 18  2  0     0  0
 33 22  2  0     0  0
 34 24  1  0     0  0
 35  5  1  0     0  0
 36  5  1  0     0  0
 37  5  1  0     0  0
 38 49  1  0     0  0
 39 18  1  0     0  0
 40 22  1  0     0  0
 41 27  1  0     0  0
 42  2  1  0     0  0
 43 20  1  0     0  0
 44 24  2  0     0  0
 23 45  1  6     0  0
 46 25  1  0     0  0
 47 34  1  0     0  0
 48 34  2  0     0  0
 49 53  1  0     0  0
 50 41  2  0     0  0
 51 41  1  0     0  0
 52 45  1  0     0  0
 53 52  1  0     0  0
 54 43  2  0     0  0
 55 44  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 51  2  0     0  0
 59 50  1  0     0  0
 60 58  1  0     0  0
 60 59  2  0     0  0
 25 11  1  0     0  0
 46 56  2  0     0  0
 48 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.3767507096021

><pIC50 value against TTDC00082>
8.76955107862173

$$$$

          11280715022D 1   1.00000     0.00000     0

 66 70  0     1  0            999 V2000
   -0.1375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8917   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -7.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9042   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
  9 12  1  1     0  0
 13 19  1  1     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 45  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25 23  1  0     0  0
 26 42  1  0     0  0
 27 33  1  0     0  0
 28  4  1  0     0  0
 29  4  2  0     0  0
 30  3  2  0     0  0
 31  2  2  0     0  0
 32  5  2  0     0  0
 33 36  1  0     0  0
 34 26  2  0     0  0
 15 35  1  6     0  0
 36 34  1  0     0  0
 37 17  2  0     0  0
 38 16  2  0     0  0
 39 20  1  0     0  0
 40 21  2  0     0  0
 41 27  2  0     0  0
 42 39  2  0     0  0
 43 28  1  0     0  0
 44 25  2  0     0  0
 45 57  1  0     0  0
 46 16  1  0     0  0
 47 44  1  0     0  0
 48 21  1  0     0  0
 49 35  1  0     0  0
 50 18  1  0     0  0
 51 27  1  0     0  0
 22 52  1  6     0  0
 53 24  1  0     0  0
 54 43  1  0     0  0
 55 43  1  0     0  0
 56 43  1  0     0  0
 57 61  1  0     0  0
 58 49  2  0     0  0
 59 49  1  0     0  0
 60 52  1  0     0  0
 61 60  1  0     0  0
 62 50  2  0     0  0
 63 62  1  0     0  0
 64 59  2  0     0  0
 65 58  1  0     0  0
 66 64  1  0     0  0
  6 24  1  0     0  0
 53 63  2  0     0  0
 26 25  1  0     0  0
 47 36  2  0     0  0
 65 66  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.85387196432176

><pIC50 value against TTDC00082>
8.09691001300806

$$$$

          11280715142D 1   1.00000     0.00000     0

 57 59  0     1  0            999 V2000
    2.0625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -2.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5625   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -2.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1625   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -5.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0917   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 15  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 35  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 14  1  0     0  0
 23 18  2  0     0  0
 24  4  1  0     0  0
 25  4  2  0     0  0
 26  3  2  0     0  0
 27  2  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 14  2  0     0  0
 31 17  2  0     0  0
 32 22  1  0     0  0
 33 20  2  0     0  0
 34 24  1  0     0  0
 35 48  1  0     0  0
 36 17  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 18  1  0     0  0
 21 40  1  6     0  0
 41 23  1  0     0  0
 42 32  1  0     0  0
 43 32  1  0     0  0
 44 32  1  0     0  0
 45 34  1  0     0  0
 46 34  1  0     0  0
 47 34  1  0     0  0
 48 52  1  0     0  0
 49 38  1  0     0  0
 50 38  2  0     0  0
 51 40  1  0     0  0
 52 51  1  0     0  0
 53 39  2  0     0  0
 54 53  1  0     0  0
 55 50  1  0     0  0
 56 49  2  0     0  0
 57 55  2  0     0  0
  6 23  1  0     0  0
 54 41  2  0     0  0
 57 56  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2518119729938

><pIC50 value against TTDC00082>
6.76955107862173

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.4792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0875   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -5.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2375   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -8.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -7.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -7.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -8.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -5.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8125   -3.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5375   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
  5 12  1  1     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26  3  1  0     0  0
 27  6  1  0     0  0
 28 12  1  0     0  0
 29 28  2  0     0  0
 30 31  2  0     0  0
 31 18  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 21  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 38  1  0     0  0
 38 26  2  0     0  0
  8  5  1  0     0  0
 37 27  2  0     0  0
 36 23  2  0     0  0
 35 22  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.39794000867204

><pIC50 value against TTDC00082>
7.16115090926274

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    2.5151   -1.0370    0.0000 N   0  0
    1.7188   -1.1687    0.0000 C   0  0
    2.8933   -0.2922    0.0000 C   0  0  1  0  0  0
    1.7417    0.6359    0.0000 N   0  0
    2.5323    0.4927    0.0000 C   0  0
    1.2261   -0.6761    0.0000 C   0  0
    1.2261    0.1489    0.0000 C   0  0
    3.7183   -0.2980    0.0000 N   0  0
    1.4667   -1.9480    0.0000 C   0  0
    4.3141    0.2692    0.0000 C   0  0
    5.1105    0.0458    0.0000 C   0  0
    3.1167    1.0770    0.0000 O   0  0
    2.0167   -2.5609    0.0000 C   0  0
    4.1136    1.0656    0.0000 O   0  0
    5.2995   -0.7620    0.0000 C   0  0
    5.6948    0.6130    0.0000 C   0  0
    1.5125    1.4266    0.0000 C   0  0
    6.6917   -0.4125    0.0000 C   0  0
    2.8073   -2.3433    0.0000 F   0  0
    0.5042   -1.0886    0.0000 C   0  0
    6.4855    0.3953    0.0000 C   0  0
    6.1016   -0.9855    0.0000 C   0  0
    7.4823   -0.6245    0.0000 Cl  0  0
    0.5042    0.5614    0.0000 C   0  0
    0.6589   -2.1198    0.0000 C   0  0
    1.7703   -3.3401    0.0000 C   0  0
   -0.2005   -0.6761    0.0000 C   0  0
    0.4011   -2.9047    0.0000 C   0  0
   -0.2005    0.1489    0.0000 C   0  0
    0.9511   -3.5120    0.0000 C   0  0
    3.3824    0.3722    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  2  0
  3  8  1  1
  9  2  1  0
 10  8  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 10  2  0
 15 11  1  0
 16 11  2  0
 17  4  1  0
 18 21  2  0
 19 13  1  0
 20  6  1  0
 21 16  1  0
 22 15  2  0
 23 18  1  0
 24  7  1  0
 25  9  2  0
 26 13  2  0
 27 20  2  0
 28 25  1  0
 29 27  1  0
 30 28  2  0
  7  4  1  0
 26 30  1  0
 29 24  2  0
 18 22  1  0
  3 31  1  6
M  END

><pIC50 value against TTDS00043>
6.09691001300806

><pIC50 value against TTDC00082>
5.53760200210104

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.7292   -0.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042    0.8208    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7667    1.7708    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6917    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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  9 10  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
  5 13  1  1     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  6  2  0     0  0
  3 18  1  1     0  0
 19  9  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 23  2  0     0  0
 25 13  1  0     0  0
 26 28  1  0     0  0
 27 15  2  0     0  0
 28 20  2  0     0  0
 29 21  1  0     0  0
 30 18  1  0     0  0
 31 18  2  0     0  0
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 33 21  1  0     0  0
 34 22  2  0     0  0
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 36 24  1  0     0  0
 37 25  2  0     0  0
 38 27  1  0     0  0
 39 38  2  0     0  0
 40 31  1  0     0  0
 41 30  2  0     0  0
 42 37  1  0     0  0
 43 40  2  0     0  0
  5 11  1  0     0  0
 41 43  1  0     0  0
 34 39  1  0     0  0
 33 42  2  0     0  0
 24 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.14874165128093

><pIC50 value against TTDC00082>
8.95860731484177

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    2.7542   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5292   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9292   -0.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7917    0.6333    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.7042   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.2250    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
  5 12  1  1     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 14  1  0     0  0
 20 12  2  0     0  0
 21 13  1  0     0  0
 22 25  2  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 12  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 17  1  0     0  0
 34 17  2  0     0  0
 35 20  1  0     0  0
 36 27  1  0     0  0
 37 28  2  0     0  0
 38 34  1  0     0  0
 39 33  2  0     0  0
 40 37  1  0     0  0
 41 38  2  0     0  0
  5 11  1  0     0  0
 39 41  1  0     0  0
 35 40  2  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.06048074738138

><pIC50 value against TTDC00082>
8.65757731917779

$$$$

  CDK    9/16/09,9:48

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.9408   -1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -1.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -3.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -2.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9024   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -4.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -5.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -5.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -5.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -4.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
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  6  7  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 19  1  0  0  0  0 
 19 16  1  0  0  0  0 
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  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 11  7  2  0  0  0  0 
 22 23  2  0  0  0  0 
  8  9  1  0  0  0  0 
 23 24  1  0  0  0  0 
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 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  9 12  2  0  0  0  0 
  7 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  2  0  0  0  0 
  8 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
 10 14  1  1  0  0  0 
 29 30  1  0  0  0  0 
  4  6  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00043>
8.43297363384094

><pIC50 value against TTDC00082>
10.0969100130081

$$$$

          11280715012D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.3000   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
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    0.2417   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
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 44 30  1  0     0  0
 45 26  1  0     0  0
 46 40  1  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 21  1  0     0  0
 50 35  1  0     0  0
 51 35  1  0     0  0
 52 35  1  0     0  0
 53 57  1  0     0  0
 54 44  2  0     0  0
 55 44  1  0     0  0
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 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
  6 21  1  0     0  0
 49 59  2  0     0  0
 61 62  2  0     0  0
 22 26  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.35654732351381

><pIC50 value against TTDC00082>
6.79588001734407

$$$$

          11280714472D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    9.9167   -4.6917    0.0000 N   0  3  0  0  0  0           0  0  0
    9.9167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -2.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5500   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1250    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -4.2792    0.0000 O   0  5  0  0  0  0           0  0  0
    9.2042   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2625    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2625   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0875   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4250   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 23  1  0     0  0
  4 11  1  0     0  0
  5 13  1  0     0  0
  6 18  1  0     0  0
  7 25  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13 25  1  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 20  1  0     0  0
 22  3  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 46  1  6     0  0
 26 22  2  0     0  0
 27  1  1  0     0  0
 28  1  2  0     0  0
 29  6  1  0     0  0
 30  6  2  0     0  0
 31  5  2  0     0  0
 32  4  2  0     0  0
 33  7  2  0     0  0
 34 20  1  0     0  0
 35 15  2  0     0  0
 36 21  2  0     0  0
 37 24  2  0     0  0
 38 29  1  0     0  0
 39 15  1  0     0  0
 40 21  1  0     0  0
 41 24  1  0     0  0
 42 34  1  0     0  0
 43  2  2  0     0  0
 44 14  2  0     0  0
 45 22  1  0     0  0
 46 54  1  0     0  0
 47 26  1  0     0  0
 48 38  1  0     0  0
 49 38  1  0     0  0
 50 38  1  0     0  0
 51 39  1  0     0  0
 52 42  1  0     0  0
 53 42  2  0     0  0
 54 55  1  0     0  0
 55 51  1  0     0  0
 56 43  1  0     0  0
 57 56  2  0     0  0
 58 45  2  0     0  0
 59 58  1  0     0  0
 60 53  1  0     0  0
 61 52  2  0     0  0
 62 60  2  0     0  0
 44 57  1  0     0  0
  8 26  1  0     0  0
 47 59  2  0     0  0
 61 62  1  0     0  0
M  CHG  2   1   1  27  -1
M  END

><pIC50 value against TTDS00043>
6.08618614761628

><pIC50 value against TTDC00082>
7.65757731917779

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    3.7042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7167   -4.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5792   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1417   -3.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3708   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.6667   -4.0292    0.0000 C   0  0  1  0  0  0           0  0  0
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    3.6375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.7167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.1792   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.9083   -3.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7417   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.2417   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 14 18  1  1     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 36  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25 23  2  0     0  0
 26  1  2  0     0  0
  5 27  1  6     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
 30  8  2  0     0  0
 31 16  2  0     0  0
 32 19  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 53  1  0     0  0
 37 25  1  0     0  0
 38 44  1  0     0  0
 39 19  1  0     0  0
 40 27  1  0     0  0
 41  2  1  0     0  0
 42 37  2  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 45 42  1  0     0  0
 46 38  1  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 22  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 34  1  0     0  0
 53 57  1  0     0  0
 54 40  2  0     0  0
 55 40  1  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
 61 62  2  0     0  0
 10 22  1  0     0  0
 49 59  2  0     0  0
 45 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.14874165128093

><pIC50 value against TTDC00082>
8.3767507096021

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.3000   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2417   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3375   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.2667   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
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 24  4  1  0     0  0
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 27  3  2  0     0  0
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 41 30  1  0     0  0
 42 40  1  0     0  0
 43 17  1  0     0  0
 44 50  1  0     0  0
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 54 41  2  0     0  0
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 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
  6 22  1  0     0  0
 46 58  2  0     0  0
 60 61  1  0     0  0
 40 52  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.01322826573375

><pIC50 value against TTDC00082>
7.65757731917779

$$$$

          11280715582D 1   1.00000     0.00000     0

 83 86  0     0  0            999 V2000
   -2.2042   -2.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  3  1  0     0  0
 11  9  1  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
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 25  1  1  0     0  0
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 27 15  1  0     0  0
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 29 19  1  0     0  0
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 31  1  2  0     0  0
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 36  6  2  0     0  0
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 38  4  2  0     0  0
 39  3  2  0     0  0
 40  7  2  0     0  0
 41  1  2  0     0  0
 42  1  1  0     0  0
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 69 51  1  0     0  0
 70 51  1  0     0  0
 71 50  1  0     0  0
 72 75  1  0     0  0
 73 61  2  0     0  0
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 75 63  1  0     0  0
 76 64  1  0     0  0
 77 76  1  0     0  0
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 80 78  1  0     0  0
 81 74  2  0     0  0
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 83 81  1  0     0  0
 57 60  1  0     0  0
 32  8  1  0     0  0
 65 80  2  0     0  0
 82 83  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.53760200210104

><pIC50 value against TTDC00082>
6.18045606445813

$$$$

  SciTegic06141115222D

 38 41  0  0  1  0            999 V2000
    5.8509   -2.9792    0.0000 C   0  0  2  0  0  0
    5.8493   -2.1517    0.0000 C   0  0
    5.1308   -1.7411    0.0000 N   0  0
    6.5730   -4.2210    0.0000 C   0  0
    6.5693   -3.3899    0.0000 N   0  0
    5.1340   -3.3961    0.0000 C   0  0
    4.4156   -2.9854    0.0000 S   0  3
    3.1548    0.3073    0.0000 C   0  0
    7.2987   -4.6275    0.0000 N   0  0
    6.5661   -1.7349    0.0000 O   0  0
    4.6984   -1.2223    0.0000 C   0  0
    4.3080   -1.6091    0.0000 C   0  0
    3.8696   -0.1055    0.0000 C   0  0
    5.8562   -4.6379    0.0000 O   0  0
    4.4140   -2.1579    0.0000 O   0  5
    2.4317   -0.0987    0.0000 O   0  0
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    3.1604    1.1390    0.0000 C   0  0
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    8.0229   -5.8728    0.0000 C   0  0
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    8.0245   -6.7003    0.0000 C   0  0
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    3.8836    1.5450    0.0000 C   0  0
    2.4457    1.5517    0.0000 C   0  0
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    2.4441    2.3793    0.0000 C   0  0
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    1.5514   -3.0087    0.0000 C   0  0
    1.5435   -2.1703    0.0000 C   0  0
    3.1702    2.7967    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  6
  7  6  1  0
  8 13  1  0
  9  4  1  0
 10  2  2  0
 11  3  1  0
 12  3  1  0
 13 20  1  0
 14  4  2  0
 15  7  1  0
 16  8  2  0
 17  9  1  0
 18  8  1  0
 19 11  1  0
 20 12  1  0
 21  7  1  0
 22 17  2  0
 23 21  1  0
 24 22  1  0
 25 26  2  0
 26 17  1  0
 27 18  2  0
 28 18  1  0
 29 25  1  0
 30 24  1  0
 31 23  1  0
 32 23  2  0
 33 28  2  0
 34 27  1  0
 35 32  1  0
 36 31  2  0
 37 35  2  0
 38 33  1  0
 19 13  1  0
 36 37  1  0
 29 24  2  0
 34 38  2  0
M  CHG  2   7   1  15  -1
M  END

><pIC50 value against TTDS00043>
6.76955107862173

><pIC50 value against TTDC00082>
6.09691001300806

$$$$

          11280714542D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2917   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -7.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -7.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542  -10.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  6     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 37  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25 23  2  0     0  0
 26  1  2  0     0  0
  5 27  1  1     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
 30  8  2  0     0  0
 31 16  2  0     0  0
 32 42  1  0     0  0
 33 19  2  0     0  0
 34 21  2  0     0  0
 35 24  1  0     0  0
 36 16  1  0     0  0
 37 50  1  0     0  0
 38 25  1  0     0  0
 39 19  1  0     0  0
 40 27  1  0     0  0
 41  2  1  0     0  0
 42 38  2  0     0  0
 43 17  1  0     0  0
 44 56  1  0     0  0
 20 45  1  1     0  0
 46 22  1  0     0  0
 47 35  1  0     0  0
 48 35  1  0     0  0
 49 35  1  0     0  0
 50 55  1  0     0  0
 51 38  1  0     0  0
 52 40  1  0     0  0
 53 40  2  0     0  0
 54 45  1  0     0  0
 55 54  1  0     0  0
 56 51  2  0     0  0
 57 43  2  0     0  0
 58 57  1  0     0  0
 59 52  2  0     0  0
 60 53  1  0     0  0
 61 60  2  0     0  0
 59 61  1  0     0  0
 22 10  1  0     0  0
 46 58  2  0     0  0
 32 44  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.89279003035213

><pIC50 value against TTDC00082>
7.55284196865778

$$$$

          11280715202D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    2.9625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9000   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.5542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  5  8  1  1     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 14  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 13  1  0     0  0
 18  7  2  0     0  0
 19  4  2  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 17  2  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 32  1  0     0  0
 30 31  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 21  2  0     0  0
 34 22  2  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 25  1  0     0  0
 38 26  1  0     0  0
  5 39  1  6     0  0
 11 10  2  0     0  0
 34 33  1  0     0  0
 17 20  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.38721614328026

><pIC50 value against TTDC00082>
7.33724216831843

$$$$

  SciTegic03161210572D

 33 36  0  0  0  0            999 V2000
    9.1694  -12.5875    0.0000 C   0  0
    9.1682  -13.4148    0.0000 C   0  0
    9.8831  -13.8277    0.0000 C   0  0
   10.5995  -13.4144    0.0000 C   0  0
   10.5966  -12.5838    0.0000 C   0  0
    9.8813  -12.1747    0.0000 C   0  0
   11.3096  -12.1686    0.0000 C   0  0
   11.3064  -11.3436    0.0000 O   0  0
   12.0256  -12.5784    0.0000 N   0  0
   12.7385  -12.1633    0.0000 C   0  0  2  0  0  0
   13.4545  -12.5731    0.0000 C   0  0
   14.1674  -12.1579    0.0000 O   0  0
   13.4576  -13.3981    0.0000 O   0  0
    9.8788  -11.3497    0.0000 N   0  0
    9.1631  -10.9393    0.0000 C   0  0
    9.1606  -10.1143    0.0000 O   0  0
    8.4499  -11.3540    0.0000 C   0  0
    7.6952  -11.0204    0.0000 C   0  0
    8.3660  -12.1744    0.0000 N   0  0
    7.5596  -12.3484    0.0000 C   0  0
    7.1462  -11.6338    0.0000 C   0  0
    6.3225  -11.6356    0.0000 C   0  0
    5.9113  -12.3512    0.0000 C   0  0
    6.3297  -13.0665    0.0000 C   0  0
    7.1521  -13.0612    0.0000 C   0  0
   12.7354  -11.3383    0.0000 C   0  0
   13.4483  -10.9231    0.0000 C   0  0
   13.4452  -10.0981    0.0000 C   0  0
   14.1582   -9.6853    0.0000 C   0  0
   14.1554   -8.8611    0.0000 C   0  0
   13.4388   -8.4505    0.0000 C   0  0
   12.7236   -8.8701    0.0000 C   0  0
   12.7298   -9.6929    0.0000 C   0  0
  7  8  2  0
 15 17  1  0
 17 18  2  0
  7  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  1
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
 10 26  1  0
 11 13  2  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
  6 14  1  0
 28 29  2  0
  5  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
6.01188715973165

$$$$

          11280715232D 1   1.00000     0.00000     0

 55 57  0     1  0            999 V2000
    6.9000   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -8.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0542   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -8.1417    0.0000 C   0  0  2  0  0  0           0  0  0
   11.2042   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -8.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9250   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4875   -8.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5917   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -8.5625    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -8.5625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1792   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -8.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3625   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -8.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -9.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -7.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3625   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8542   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -8.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0792   -8.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2292   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0167   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0125  -10.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542  -10.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750  -11.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6000  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6042  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3917  -11.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 10 13  1  1     0  0
 14 33  1  0     0  0
 15  9  1  0     0  0
  5 16  1  1     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20 17  1  0     0  0
 21 13  1  0     0  0
 22 19  2  0     0  0
 23  1  2  0     0  0
 24 14  1  0     0  0
 25  3  2  0     0  0
 26  6  2  0     0  0
 27 20  1  0     0  0
 15 28  1  6     0  0
 29 14  2  0     0  0
 30 18  2  0     0  0
 31 20  2  0     0  0
 32 21  2  0     0  0
 33 36  1  0     0  0
 34 24  1  0     0  0
 35 18  1  0     0  0
 36 27  1  0     0  0
 37 21  1  0     0  0
 38 28  1  0     0  0
 39  2  1  0     0  0
 12 40  1  6     0  0
 41 19  1  0     0  0
 42 22  1  0     0  0
 43 34  1  0     0  0
 44 34  1  0     0  0
 45 34  1  0     0  0
 46 38  1  0     0  0
 47 38  2  0     0  0
 48 40  1  0     0  0
 49 48  1  0     0  0
 50 41  2  0     0  0
 51 49  1  0     0  0
 52 50  1  0     0  0
 53 47  1  0     0  0
 54 46  2  0     0  0
 55 53  2  0     0  0
 22  8  1  0     0  0
 52 42  2  0     0  0
 55 54  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.33535802444388

><pIC50 value against TTDC00082>
8.86966623150499

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   20.0828  -12.4394    0.0000 C   0  0  1  0  0  0
   21.8021  -15.2078    0.0000 O   0  0
   22.2185  -14.4959    0.0000 S   0  0
   21.3938  -14.4913    0.0000 O   0  0
   17.9416  -11.2029    0.0000 C   0  0
   17.9404  -12.0295    0.0000 C   0  0
   18.6546  -12.4421    0.0000 C   0  0
   19.3704  -12.0291    0.0000 C   0  0
   19.3675  -11.1992    0.0000 C   0  0
   18.6527  -10.7905    0.0000 C   0  0
   20.7981  -12.0268    0.0000 C   0  0  2  0  0  0
   21.5127  -12.4379    0.0000 N   0  0
   22.2259  -12.0246    0.0000 C   0  0
   22.9404  -12.4356    0.0000 C   0  0
   22.2246  -11.2003    0.0000 O   0  0
   22.9373  -13.2606    0.0000 C   0  0
   23.6509  -13.6715    0.0000 C   0  0
   24.3651  -13.2582    0.0000 C   0  0
   24.3612  -12.4297    0.0000 C   0  0
   23.6469  -12.0224    0.0000 C   0  0
   22.2228  -13.6718    0.0000 N   0  0
   25.0801  -13.6683    0.0000 Cl  0  0
   22.9350  -14.9091    0.0000 C   0  0
   24.3586  -15.7352    0.0000 C   0  0
   24.3570  -14.9066    0.0000 C   0  0
   23.6440  -14.4974    0.0000 C   0  0
   23.6432  -16.1465    0.0000 C   0  0
   22.9264  -15.7323    0.0000 C   0  0
   20.7975  -11.1995    0.0000 C   0  0
   20.0830  -13.2637    0.0000 O   0  0
   18.6502   -9.9655    0.0000 Br  0  0
   22.3110  -16.2860    0.0000 N   0  0
   23.4707  -16.9561    0.0000 N   0  0
   22.6474  -17.0424    0.0000 S   0  0
  9 10  2  0
 17 18  2  0
 10  5  1  0
 18 19  1  0
  8  1  1  0
 19 20  2  0
 20 14  1  0
  4  3  2  0
 16 21  1  0
  1 11  1  0
 18 22  1  0
 21  3  1  0
  6  7  1  0
  3 23  1  0
 23 28  1  0
 11 12  1  0
 27 24  1  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
 26 23  2  0
 27 28  1  0
  7  8  2  0
 13 14  1  0
  3  2  2  0
 13 15  2  0
  8  9  1  0
 28 32  2  0
 32 34  1  0
 34 33  1  0
 33 27  2  0
 14 16  2  0
 11 29  1  1
  5  6  2  0
 16 17  1  0
  1 30  1  1
 10 31  1  0
M  END

><pIC50 value against TTDS00043>
5.9

><pIC50 value against TTDC00082>
7.6

$$$$

  SciTegic01161211252D

108115  0  0  0  0            999 V2000
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 12 13  2  0
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 87 88  1  0
104 89  1  0
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 23 90  1  0
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 91 35  1  0
 38 91  1  0
 97 53  1  0
 49 97  1  0
 98 57  1  0
 60 98  1  0
 92 39  1  0
 33 92  1  0
 99 65  1  0
 55 99  1  0
 19 21  1  0
100 70  1  0
 67100  1  0
 93 46  1  0
 52 93  1  0
 74101  1  0
102 76  1  0
 72102  1  0
 10 11  1  0
 11 20  1  6
103104  1  0
  5  6  2  0
104105  2  0
  6  1  1  0
105106  1  0
  1  2  2  0
106107  2  0
107108  1  0
108103  2  0
M  END

><pIC50 value against TTDS00043>
6.74472749489669

><pIC50 value against TTDC00082>
9.1

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    4.3750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3875   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  6  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
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  8  9  1  0     0  0
  9  1  2  0     0  0
 10 14  2  0     0  0
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 13  3  2  0     0  0
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 15  5  1  0     0  0
 16 13  1  0     0  0
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 18  5  2  0     0  0
 19  2  2  0     0  0
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 22 17  2  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 20  2  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 38  1  0     0  0
 36 37  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 36  1  0     0  0
 40 35  1  0     0  0
 41 29  1  0     0  0
 42 30  1  0     0  0
 43 32  2  0     0  0
 44 31  1  0     0  0
 45 43  1  0     0  0
  8 12  1  0     0  0
 24 21  2  0     0  0
 16 20  1  0     0  0
 45 44  2  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.20065945054642

><pIC50 value against TTDC00082>
7.17392519729917

$$$$

          11280714572D 1   1.00000     0.00000     0

 53 57  0     1  0            999 V2000
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   10.5625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.5792   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1750   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
  4 10  1  1     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  8  1  0     0  0
 14  3  2  0     0  0
 13 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 21 20  1  1     0  0
 21  9  1  0     0  0
 22 16  2  0     0  0
 23 17  2  0     0  0
 24  1  2  0     0  0
 25  6  2  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28 18  1  0     0  0
 29 19  2  0     0  0
 30  7  1  0     0  0
 31 23  1  0     0  0
 32 21  1  0     0  0
 33 19  1  0     0  0
 34  2  1  0     0  0
 35 17  1  0     0  0
 36 16  1  0     0  0
 37 35  2  0     0  0
 38 23  1  0     0  0
 39 22  1  0     0  0
 40 37  1  0     0  0
 41 28  1  0     0  0
 42 28  1  0     0  0
 43 28  1  0     0  0
 44 30  1  0     0  0
 45 30  1  0     0  0
 46 31  1  0     0  0
 47 36  2  0     0  0
 48 38  2  0     0  0
 49 47  1  0     0  0
 50 45  1  0     0  0
 51 44  1  0     0  0
 52 48  1  0     0  0
 53 50  1  0     0  0
 51 53  1  0     0  0
 22 11  1  0     0  0
 39 49  2  0     0  0
 31 40  2  0     0  0
 52 46  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.85387196432176

><pIC50 value against TTDC00082>
5.67778070526608

$$$$

          11280715342D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    6.7667   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -6.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -6.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -6.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -7.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8125   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667   -5.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14 19  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.15490195998574

><pIC50 value against TTDC00082>
6.20065945054642

$$$$

          11280715202D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    7.9667   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -7.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    8.0542   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -7.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8542   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -9.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5375   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -8.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042  -10.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792  -11.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792  -12.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.1500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  8  1  1     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15 14  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 10  1  0     0  0
 19  4  2  0     0  0
 20 12  1  0     0  0
 21 18  2  0     0  0
 22 20  2  0     0  0
 23 21  1  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 33  1  0     0  0
 31 32  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 24  2  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
  5 38  1  6     0  0
 12 10  2  0     0  0
 21 22  1  0     0  0
  9 15  1  0     0  0
 27 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5

><pIC50 value against TTDC00082>
6.80966830182971

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
    2.1500   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -7.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -4.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6500   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6125   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -4.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9000   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1875   -4.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1500   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -8.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2125   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2083   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 24  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6 15  1  0     0  0
  7 20  1  0     0  0
  8 26  1  0     0  0
  9 14  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 26  1  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 13 18  1  1     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 19 24  1  1     0  0
 25 18  1  0     0  0
 26 48  1  6     0  0
 27 23  2  0     0  0
 28  7  1  0     0  0
 29 11  1  0     0  0
 30  7  2  0     0  0
 31  5  2  0     0  0
 32  6  2  0     0  0
 33  8  2  0     0  0
 21 34  1  6     0  0
 35 16  2  0     0  0
 36 22  2  0     0  0
 37 25  2  0     0  0
 38 17  1  0     0  0
 39 28  1  0     0  0
 40 16  1  0     0  0
 41 22  1  0     0  0
 42 29  2  0     0  0
 43 25  1  0     0  0
 44 38  2  0     0  0
 45 34  1  0     0  0
 46 42  1  0     0  0
 47 23  1  0     0  0
 48 56  1  0     0  0
 49 27  1  0     0  0
 50 39  1  0     0  0
 51 39  1  0     0  0
 52 39  1  0     0  0
 53 40  1  0     0  0
 54 45  2  0     0  0
 55 45  1  0     0  0
 56 57  1  0     0  0
 57 53  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
 11 17  2  0     0  0
 44 42  1  0     0  0
  9 27  1  0     0  0
 49 59  2  0     0  0
 61 62  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2839966563652

><pIC50 value against TTDC00082>
6.95860731484177

$$$$

          11280715242D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    4.7792   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5375   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -5.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0750   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -5.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 13  1  0     0  0
  6 17  1  1     0  0
 18 12  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25 26  2  0     0  0
 26 18  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 17  2  0     0  0
 32 25  1  0     0  0
 33 34  1  0     0  0
 34 23  2  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 31  1  0     0  0
 39 35  1  0     0  0
 40 38  2  0     0  0
  8  6  1  0     0  0
 24 33  2  0     0  0
 36 39  1  0     0  0
 37 40  1  0     0  0
 32 21  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.42021640338319

><pIC50 value against TTDC00082>
6.33068311943389

$$$$

          11280715002D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   -0.8333   -3.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3250   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8083   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -6.6250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7458   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 11  1  0     0  0
 17  2  1  0     0  0
 18  3  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
  6 21  1  1     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 11  2  0     0  0
 25 16  1  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 22  1  0     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
 35 21  2  0     0  0
 36 21  1  0     0  0
 37 27  1  0     0  0
 38 36  2  0     0  0
 39 35  1  0     0  0
 40 38  1  0     0  0
  6  8  1  0     0  0
 26 14  2  0     0  0
 40 39  2  0     0  0
 29 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.56863623584101

><pIC50 value against TTDC00082>
5.3767507096021

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    8.1696   -7.5623    0.0000 N   0  0
    7.3618   -7.7514    0.0000 C   0  0
    8.5134   -6.8119    0.0000 C   0  0  1  0  0  0
    7.3561   -5.8952    0.0000 N   0  0
    8.1525   -6.0728    0.0000 C   0  0
    6.7087   -7.2415    0.0000 C   0  0
    6.7087   -6.4108    0.0000 C   0  0
    9.3384   -6.8061    0.0000 N   0  0
    7.3618   -8.5764    0.0000 C   0  0
    9.7623   -7.5165    0.0000 C   0  0
   10.5872   -7.5108    0.0000 C   0  0
    8.6681   -5.4197    0.0000 O   0  0
    8.0665   -8.9888    0.0000 C   0  0
    9.3555   -8.2326    0.0000 O   0  0
   11.0055   -8.2212    0.0000 C   0  0
   10.9883   -6.7947    0.0000 C   0  0
    7.1728   -5.0932    0.0000 C   0  0
   12.2372   -7.4993    0.0000 C   0  0
    8.7826   -8.5821    0.0000 F   0  0
    5.9983   -7.6540    0.0000 C   0  0
   11.8133   -6.7775    0.0000 C   0  0
   11.8305   -8.2154    0.0000 C   0  0
   13.0622   -7.4822    0.0000 I   0  0
    5.9983   -5.9983    0.0000 C   0  0
    6.6400   -8.9774    0.0000 C   0  0
    8.0607   -9.8024    0.0000 C   0  0
    5.2822   -7.2415    0.0000 C   0  0
    6.6342   -9.8024    0.0000 C   0  0
    5.2822   -6.4166    0.0000 C   0  0
    7.3447  -10.2149    0.0000 C   0  0
    8.9958   -6.1426    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  3  8  1  1
  9  2  1  0
 10  8  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 10  2  0
 15 11  2  0
 16 11  1  0
 17  4  1  0
 18 21  1  0
 19 13  1  0
 20  6  2  0
 21 16  2  0
 22 15  1  0
 23 18  1  0
 24  7  2  0
 25  9  2  0
 26 13  2  0
 27 20  1  0
 28 25  1  0
 29 27  2  0
 30 28  2  0
  4  7  1  0
 30 26  1  0
 29 24  1  0
 18 22  2  0
  3 31  1  6
M  END

><pIC50 value against TTDS00043>
6.27572413039921

><pIC50 value against TTDC00082>
5.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    4.1542   -1.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3292   -0.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1917    0.6208    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
  5 12  1  1     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 20  2  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 19  1  0     0  0
 34 26  2  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 25  2  0     0  0
 38 37  1  0     0  0
 39 32  1  0     0  0
 40 31  2  0     0  0
 41 39  2  0     0  0
  5 11  1  0     0  0
 40 41  1  0     0  0
 33 38  2  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.55284196865778

><pIC50 value against TTDC00082>
6.1249387366083

$$$$

          11280715202D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    3.5542   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -4.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -6.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5542   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.9917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  4  2  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 17  2  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 18  2  0     0  0
 33 19  2  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
  3 38  1  6     0  0
 24 16  2  0     0  0
 25 37  2  0     0  0
  6 12  1  0     0  0
 23 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.01322826573375

><pIC50 value against TTDC00082>
6.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    5.6542   -5.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9417   -6.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5125   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -6.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -6.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5125   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.1292   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3667   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8 15  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  5  1  0     0  0
 14  5  1  0     0  0
 15 22  1  0     0  0
 16  6  2  0     0  0
 17  1  1  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 27  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
 37 39  2  0     0  0
 21 15  1  0     0  0
 30 25  2  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.09151498112135

><pIC50 value against TTDC00082>
5.95860731484178

$$$$

          11280714472D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    1.5542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3250   -2.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5125   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5042   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4792   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2708   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 39  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 23  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 31  2  0     0  0
 24 14  1  0     0  0
 25 18  2  0     0  0
 26  4  1  0     0  0
 27  4  2  0     0  0
 28  3  2  0     0  0
 29  2  2  0     0  0
 30  5  2  0     0  0
 31 34  1  0     0  0
 32 16  1  0     0  0
 33 14  2  0     0  0
 34 24  1  0     0  0
 35 17  2  0     0  0
 36 20  2  0     0  0
 37 21  2  0     0  0
 38 26  1  0     0  0
 39 53  1  0     0  0
 40 17  1  0     0  0
 41 20  1  0     0  0
 42 21  1  0     0  0
 43 32  1  0     0  0
 44 46  2  0     0  0
 45 18  1  0     0  0
 46 47  1  0     0  0
 47 34  2  0     0  0
 22 48  1  6     0  0
 49 25  1  0     0  0
 50 38  1  0     0  0
 51 38  1  0     0  0
 52 38  1  0     0  0
 53 58  1  0     0  0
 54 41  1  0     0  0
 55 43  2  0     0  0
 56 43  1  0     0  0
 57 48  1  0     0  0
 58 57  1  0     0  0
 59 45  2  0     0  0
 60 59  1  0     0  0
 61 56  2  0     0  0
 62 55  1  0     0  0
 63 61  1  0     0  0
  6 25  1  0     0  0
 49 60  2  0     0  0
 23 44  1  0     0  0
 62 63  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
7.58502665202918

$$$$

  SciTegic01161211212D

 76 79  0  0  0  0            999 V2000
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    1.7125   -1.2000    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
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  2 19  1  0
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 26  1  1  0
 27  1  1  0
 28 18  1  0
 29 10  1  0
 30  1  2  0
 31  1  2  0
 32 49  1  0
 33  4  1  0
 34  4  2  0
 35  3  2  0
 36  5  2  0
 37  6  2  0
 38 50  1  0
 39 16  1  0
 40 15  2  0
 41 17  2  0
 42 23  2  0
 43 24  2  0
 44 33  1  0
 45 22  1  1
 46 25  1  0
 47 17  1  0
 48 27  1  0
 49 45  1  0
 50 55  1  0
 51 23  1  0
 52 45  1  0
 53 39  1  0
 54 57  1  0
 55 56  2  0
 56 48  1  0
 57 48  2  0
 58 18  2  0
 29 59  1  6
 60 28  2  0
 61 52  1  0
 62 44  1  0
 63 44  1  0
 64 44  1  0
 65 53  1  0
 66 53  2  0
 67 59  1  0
 68 67  1  0
 69 61  1  0
 70 61  1  0
 71 58  1  0
 72 68  1  0
 73 60  1  0
 74 66  1  0
 75 65  2  0
 76 75  1  0
 54 50  2  0
 28  7  1  0
 71 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
6.22184874961636

><pIC50 value against TTDC00082>
6.22184874961636

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    3.6375   -3.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.9000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9292   -2.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -4.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -4.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -2.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17  7  2  0     0  0
  6 18  1  1     0  0
 19 13  1  0     0  0
 20 11  2  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 12  2  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 27  1  0     0  0
 35 25  1  0     0  0
 36 32  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  8  6  1  0     0  0
 25 15  2  0     0  0
 36 38  1  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.49485002168009

><pIC50 value against TTDC00082>
6.49894073778225

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.4625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -8.7500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.3333   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 23  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 22  2  0     0  0
 20 12  1  0     0  0
 21 27  1  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 41  1  0     0  0
 25 17  2  0     0  0
 26 21  2  0     0  0
 27 19  1  0     0  0
 28  4  1  0     0  0
 29  4  2  0     0  0
 30  3  2  0     0  0
 31  2  2  0     0  0
 32  5  2  0     0  0
 33 15  1  0     0  0
 34 16  2  0     0  0
 35 20  2  0     0  0
 36 24  2  0     0  0
 37 28  1  0     0  0
 38 27  2  0     0  0
 39 44  2  0     0  0
 40 16  1  0     0  0
 41 53  1  0     0  0
 42 21  1  0     0  0
 43 20  1  0     0  0
 44 38  1  0     0  0
 45 33  1  0     0  0
 46 39  1  0     0  0
 47 17  1  0     0  0
 23 48  1  6     0  0
 49 25  1  0     0  0
 50 37  1  0     0  0
 51 37  1  0     0  0
 52 37  1  0     0  0
 53 57  1  0     0  0
 54 45  2  0     0  0
 55 45  1  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
  6 25  1  0     0  0
 49 59  2  0     0  0
 61 62  2  0     0  0
 26 39  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.30102999566398

><pIC50 value against TTDC00082>
6.88605664769316

$$$$

  SciTegic01161211212D

 76 79  0  0  0  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0
    1.7125   -1.2000    0.0000 C   0  0
    2.5625  -11.9917    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
    1.7125    1.2042    0.0000 N   0  0
    3.0833   -9.4458    0.0000 N   0  0
    1.5667  -13.1167    0.0000 N   0  0
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    2.5875    0.0208    0.0000 C   0  0
    6.2125    5.8333    0.0000 N   0  0
    0.6208  -10.2667    0.0000 C   0  0
    8.2042    8.0750    0.0000 N   0  0
    6.7333    8.3792    0.0000 C   0  0  1  0  0  0
    5.6917    3.2917    0.0000 C   0  0
    2.0417  -14.5417    0.0000 C   0  0  2  0  0  0
    3.5125  -14.8458    0.0000 C   0  0
    0.2917   -0.7458    0.0000 C   0  0
    0.1458   -8.8417    0.0000 C   0  0
    4.6958    2.1667    0.0000 N   0  0
   12.8958   13.7375    0.0000 O   0  0
   10.2500   14.2875    0.0000 O   0  0
    0.2917    0.7500    0.0000 C   0  0
    4.1750   -0.3792    0.0000 C   0  0
    5.2167    4.7083    0.0000 C   0  0  2  0  0  0
   12.5208   14.8750    0.0000 O   0  0
   12.0958   12.8417    0.0000 O   0  0
    2.1833   -2.6250    0.0000 C   0  0
   10.1458    6.3458    0.0000 O   0  0
    3.1333   -5.4750    0.0000 N   0  0
    4.6500   -1.8042    0.0000 N   0  0
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    3.6042   -6.9000    0.0000 C   0  0  1  0  0  0
    6.8667    3.0500    0.0000 O   0  0
    3.8875  -15.9833    0.0000 O   0  0
   -1.0292   -8.5958    0.0000 O   0  0
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    4.1292   -4.3500    0.0000 C   0  0
    0.9458   -7.9458    0.0000 O   0  0
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    6.7833   12.3500    0.0000 C   0  0
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   10.9958    3.7875    0.0000 C   0  0
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    2.9917  -17.3875    0.0000 C   0  0
    0.5250  -18.2125    0.0000 C   0  0
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   -2.3167    0.7500    0.0000 C   0  0
    1.0042  -19.6333    0.0000 C   0  0
    3.4667  -18.8083    0.0000 C   0  0
    2.4750  -19.9333    0.0000 C   0  0
  2 29  1  0
  3 10  1  0
  4 15  1  0
  5 14  1  0
  6 39  1  0
  7 11  1  0
  8  6  1  0
  9  3  1  0
 10  8  1  6
 11  2  2  0
 12  4  1  0
 13 10  1  0
 14 15  1  0
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 17  9  1  6
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 19  2  1  0
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 22  1  1  0
 23  1  1  0
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 27  1  2  0
 28  1  2  0
 29 45  1  0
 30  5  1  0
 31 50  1  0
 32 25  1  0
 33  5  2  0
 34  3  2  0
 35  4  2  0
 36  6  2  0
 37 49  1  0
 38 17  1  0
 39 31  1  0
 40 16  2  0
 41 18  2  0
 42 20  2  0
 43 25  2  0
 44 30  1  0
 45 32  1  0
 46 21  1  0
 47 18  1  0
 48 23  1  0
 49 54  1  0
 45 50  1  6
 51 20  1  0
 52 38  1  0
 53 56  1  0
 54 55  2  0
 55 48  1  0
 56 48  2  0
 57 19  2  0
 26 58  1  6
 59 24  2  0
 60 44  1  0
 61 44  1  0
 62 44  1  0
 39 63  1  1
 64 52  1  0
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 66 58  1  0
 67 63  1  0
 68 66  1  0
 69 67  1  0
 70 57  1  0
 71 68  1  0
 72 69  1  0
 73 59  1  0
 74 65  1  0
 75 64  2  0
 76 75  1  0
 53 49  2  0
 24  7  1  0
 70 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
7.52287874528034

><pIC50 value against TTDC00082>
7.52287874528034

$$$$

          11280715292D 1   1.00000     0.00000     0

 49 51  0     0  0            999 V2000
    3.7042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3042   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0250   -5.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4125   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.9542   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.4250   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22  4  1  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25  2  2  0     0  0
 26  5  2  0     0  0
 27 15  1  0     0  0
 28 16  2  0     0  0
 29 19  2  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 32 19  1  0     0  0
 33 27  1  0     0  0
 34 17  1  0     0  0
 35 20  1  0     0  0
 36 21  1  0     0  0
 37 30  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 33  1  0     0  0
 41 33  2  0     0  0
 42 35  1  0     0  0
 43 42  1  0     0  0
 44 34  2  0     0  0
 45 43  1  0     0  0
 46 44  1  0     0  0
 47 40  2  0     0  0
 48 41  1  0     0  0
 49 48  2  0     0  0
  6 21  1  0     0  0
 46 36  2  0     0  0
 49 47  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.18708664335714

><pIC50 value against TTDC00082>
5.39794000867204

$$$$

          11280715062D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    3.2792   -4.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -5.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -6.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.7875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8542   -3.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7625   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  2  0     0  0
 15  8  2  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 29  1  0     0  0
 23 28  2  0     0  0
 24 16  1  0     0  0
 25  6  2  0     0  0
 26  7  2  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 19  2  0     0  0
 30 20  2  0     0  0
 31 23  1  0     0  0
 32 22  1  0     0  0
 33 10  2  0     0  0
 34 16  2  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  2  3  2  0     0  0
 22 27  2  0     0  0
 26 36  1  0     0  0
 34 38  1  0     0  0
 23 30  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.25963731050576

><pIC50 value against TTDC00082>
5.43179827593301

$$$$

          11280714532D 1   1.00000     0.00000     0

 41 46  0     1  0            999 V2000
    4.5875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2042   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6625   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3792   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -4.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542   -4.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9750   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.3125    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5875   -4.1625    0.0000 H   0  0  0  0  0  0           0  0  0
    2.6750   -3.0250    0.0000 H   0  0  0  0  0  0           0  0  0
    3.7667   -4.6417    0.0000 H   0  0  0  0  0  0           0  0  0
 11  2  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 19  1  0     0  0
 15 17  1  0     0  0
 16 12  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21  3  2  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26  2  1  0     0  0
 27 30  1  0     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30 25  1  0     0  0
 31 27  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 15 38  1  1     0  0
 14 39  1  6     0  0
  6 40  1  1     0  0
  5 41  1  6     0  0
 16  7  1  0     0  0
 29 34  2  0     0  0
 14 20  1  0     0  0
 15 18  1  0     0  0
 37 36  2  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.06048074738138

><pIC50 value against TTDC00082>
5.72376804207817

$$$$

          11280715142D 1   1.00000     0.00000     0

 59 62  0     1  0            999 V2000
   -0.0958   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -2.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.4750    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6792   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -5.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1208   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7458   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4750   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -5.4292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2458   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7000   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
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  5 21  1  0     0  0
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  8  2  1  0     0  0
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 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15 34  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24  4  1  0     0  0
 25  4  2  0     0  0
 26  3  2  0     0  0
 27  2  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 45  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 29  1  0     0  0
 38 23  1  0     0  0
 39 18  1  0     0  0
 21 40  1  6     0  0
 41 22  1  0     0  0
 42 33  1  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 51  1  0     0  0
 46 37  2  0     0  0
 47 37  1  0     0  0
 48 38  1  0     0  0
 49 38  1  0     0  0
 50 40  1  0     0  0
 51 50  1  0     0  0
 52 39  2  0     0  0
 53 52  1  0     0  0
 54 47  2  0     0  0
 55 46  1  0     0  0
 56 49  1  0     0  0
 57 48  1  0     0  0
 58 54  1  0     0  0
 59 56  1  0     0  0
  6 22  1  0     0  0
 53 41  2  0     0  0
 59 57  1  0     0  0
 58 55  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.67778070526608

><pIC50 value against TTDC00082>
7.67778070526608

$$$$

          11280715012D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
   -2.2833   -2.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7750   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1917    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2583   -0.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5458   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.4708    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -5.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1958   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1000   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9125   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
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  7  4  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
  7 12  1  1     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 26  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20 14  1  0     0  0
 21  3  1  0     0  0
 22  4  2  0     0  0
 23  2  1  0     0  0
 24 10  2  0     0  0
 25  9  2  0     0  0
 26 28  2  0     0  0
  8 27  1  1     0  0
 28 16  1  0     0  0
 29 14  2  0     0  0
 30 20  1  0     0  0
 31 32  1  0     0  0
 32 21  2  0     0  0
 33 23  1  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 36 28  1  0     0  0
 37 30  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 27  1  0     0  0
 41 27  2  0     0  0
 42 32  1  0     0  0
 43 33  2  0     0  0
 44 33  1  0     0  0
 45 41  1  0     0  0
 46 40  2  0     0  0
 47 44  2  0     0  0
 48 43  1  0     0  0
 49 45  2  0     0  0
 50 47  1  0     0  0
  8 11  1  0     0  0
 31 17  2  0     0  0
 49 46  1  0     0  0
 34 15  2  0     0  0
 50 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.3767507096021

><pIC50 value against TTDC00082>
6.13667713987954

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.6625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6542   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2167   -5.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1500   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  5  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 14  1  0     0  0
 16 22  2  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 15  2  0     0  0
 25  9  2  0     0  0
 26 11  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 27  2  0     0  0
 30 28  2  0     0  0
  5  4  1  0     0  0
 30 26  1  0     0  0
 29 25  1  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.53760200210104

><pIC50 value against TTDC00082>
5.53760200210104

$$$$

          11280714542D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.4500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.5750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 11 13  1  0     0  0
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 13  6  2  0     0  0
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 27  1  2  0     0  0
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 29  4  2  0     0  0
  7 30  1  1     0  0
 31  9  2  0     0  0
 32  8  2  0     0  0
 33 22  1  0     0  0
 34 16  2  0     0  0
 35 20  2  0     0  0
 36 35  1  0     0  0
 37 21  2  0     0  0
 38 23  2  0     0  0
 39 28  1  0     0  0
 40 16  1  0     0  0
 41 52  1  0     0  0
 42 21  1  0     0  0
 43 30  1  0     0  0
 44  3  1  0     0  0
 45  5  1  0     0  0
 17 46  1  1     0  0
 47 18  1  0     0  0
 48 25  1  0     0  0
 49 39  1  0     0  0
 50 39  1  0     0  0
 51 39  1  0     0  0
 52 56  1  0     0  0
 53 43  1  0     0  0
 54 43  2  0     0  0
 55 46  1  0     0  0
 56 55  1  0     0  0
 57 47  2  0     0  0
 58 57  1  0     0  0
 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
 60 61  1  0     0  0
 25 11  1  0     0  0
 48 58  2  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.49485002168009

><pIC50 value against TTDC00082>
7.49485002168009

$$$$

          11280715202D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    7.1667   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0125   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -7.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0250   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -7.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -9.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -8.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -11.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -12.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -6.9917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  8  1  1     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15 13  2  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  4  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 19  2  0     0  0
 32 21  2  0     0  0
 33 20  2  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 31  1  0     0  0
  5 37  1  6     0  0
 12 14  2  0     0  0
 32 33  1  0     0  0
  9 15  1  0     0  0
 24 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.09691001300806

><pIC50 value against TTDC00082>
7.29242982390206

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   11.7236    2.9875    0.0000 C   0  0
   11.7224    2.1602    0.0000 C   0  0
   12.4372    1.7473    0.0000 C   0  0
   13.1537    2.1606    0.0000 C   0  0
   13.1508    2.9912    0.0000 C   0  0
   12.4354    3.4003    0.0000 C   0  0
   13.8688    1.7493    0.0000 C   0  0
   14.5826    2.1629    0.0000 C   0  0  2  0  0  0
   15.2977    1.7515    0.0000 N   0  0
   14.5813    2.9879    0.0000 C   0  0
   16.0115    2.1651    0.0000 C   0  0
   16.7267    1.7538    0.0000 C   0  0
   16.0103    2.9901    0.0000 O   0  0
   16.7235    0.9281    0.0000 C   0  0
   17.4378    0.5168    0.0000 C   0  0
   18.1526    0.9305    0.0000 C   0  0
   18.1486    1.7597    0.0000 C   0  0
   17.4338    2.1673    0.0000 C   0  0
   15.2958    3.4046    0.0000 O   0  0
   13.8668    3.4023    0.0000 O   0  0
   16.0085    0.5165    0.0000 N   0  0
   16.0074   -0.3085    0.0000 S   0  0
   15.2924   -0.7200    0.0000 C   0  0
   14.5822   -0.3047    0.0000 C   0  0
   13.8676   -0.7155    0.0000 C   0  0
   13.8661   -1.5414    0.0000 C   0  0
   15.2966   -1.5415    0.0000 C   0  0
   14.5869   -1.9542    0.0000 C   0  0
   14.7602   -2.7568    0.0000 N   0  0
   15.5770   -2.8400    0.0000 S   0  0
   15.9084   -2.0889    0.0000 N   0  0
   16.7167    0.1083    0.0000 O   0  0
   16.2167   -1.1042    0.0000 O   0  0
   11.0090    3.3999    0.0000 Cl  0  0
   12.4330    4.2330    0.0000 Br  0  0
   18.8683    0.5200    0.0000 Br  0  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 14 15  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
  3  4  2  0
 22 32  2  0
 15 16  2  0
 22 33  2  0
  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
M  END

><pIC50 value against TTDS00043>
7.9

><pIC50 value against TTDC00082>
6.9

$$$$

          11280715012D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8000   -9.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3167   -9.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -9.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3 10  1  0     0  0
  4 14  1  0     0  0
  5 15  1  0     0  0
  6 21  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 19  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 43  1  0     0  0
 23 41  1  0     0  0
 24 18  2  0     0  0
 25 22  1  0     0  0
 26  5  1  0     0  0
 27 25  2  0     0  0
 28  5  2  0     0  0
 29  3  2  0     0  0
 30  4  2  0     0  0
 31  6  2  0     0  0
 32 16  1  0     0  0
 33 17  2  0     0  0
 34 20  2  0     0  0
 35 22  2  0     0  0
 36 26  1  0     0  0
 37  2  1  0     0  0
 38  2  1  0     0  0
 39  2  1  0     0  0
 40 46  1  0     0  0
 41 47  2  0     0  0
 42 17  1  0     0  0
 43 55  1  0     0  0
 44 27  1  0     0  0
 45 20  1  0     0  0
 46 44  2  0     0  0
 47 44  1  0     0  0
 48 32  1  0     0  0
 49 18  1  0     0  0
 21 50  1  6     0  0
 51 24  1  0     0  0
 52 36  1  0     0  0
 53 36  1  0     0  0
 54 36  1  0     0  0
 55 59  1  0     0  0
 56 48  2  0     0  0
 57 48  1  0     0  0
 58 50  1  0     0  0
 59 58  1  0     0  0
 60 49  2  0     0  0
 61 60  1  0     0  0
 62 57  2  0     0  0
 63 56  1  0     0  0
 64 62  1  0     0  0
  7 24  1  0     0  0
 51 61  2  0     0  0
 40 23  2  0     0  0
 63 64  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.27572413039921

><pIC50 value against TTDC00082>
6.65757731917779

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.5500   -6.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1500   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3042   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5125   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -6.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -7.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -8.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -5.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -8.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0875   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14 11  1  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 18  2  0     0  0
 21  3  1  0     0  0
 22 20  1  0     0  0
 23  5  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 22  1  0     0  0
 33 21  2  0     0  0
 34 33  1  0     0  0
 35 27  1  0     0  0
 36 26  2  0     0  0
 37 35  2  0     0  0
  8  6  1  0     0  0
 34 23  2  0     0  0
 36 37  1  0     0  0
 31 22  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.60205999132796

><pIC50 value against TTDC00082>
7.30102999566398

$$$$

          11280715192D 1   1.00000     0.00000     0

 49 51  0     0  0            999 V2000
    3.0542    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1625   -1.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8250   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5125   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5042    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -0.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6042   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    2.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22  4  1  0     0  0
 23  4  2  0     0  0
 24  2  2  0     0  0
 25  3  2  0     0  0
 26  5  2  0     0  0
 27 15  1  0     0  0
 28 16  2  0     0  0
 29 19  2  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 32 19  1  0     0  0
 33 27  1  0     0  0
 34 41  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 21  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 44  1  0     0  0
 42 33  2  0     0  0
 43 33  1  0     0  0
 44 36  1  0     0  0
 45 35  2  0     0  0
 46 45  1  0     0  0
 47 43  2  0     0  0
 48 42  1  0     0  0
 49 47  1  0     0  0
  6 21  1  0     0  0
 46 37  2  0     0  0
 49 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.23657200643706

><pIC50 value against TTDC00082>
6.46852108295775

$$$$

          11280715142D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    2.4375   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0250   -2.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3417   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2125   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0042   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -6.8167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0292   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 24  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 38  1  0     0  0
 13  9  1  0     0  0
 14 20  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 13  1  0     0  0
 24 11  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27  4  1  0     0  0
 28  4  2  0     0  0
 29  2  2  0     0  0
 30  3  2  0     0  0
 31  5  2  0     0  0
 32 16  1  0     0  0
 33 12  2  0     0  0
 34 18  2  0     0  0
 35 23  2  0     0  0
 36 21  2  0     0  0
 37 27  1  0     0  0
 38 52  1  0     0  0
 39 43  2  0     0  0
 40 18  1  0     0  0
 41 22  1  0     0  0
 42 23  1  0     0  0
 43 36  1  0     0  0
 44 32  1  0     0  0
 45 39  1  0     0  0
 46 19  1  0     0  0
 24 47  1  6     0  0
 48 25  1  0     0  0
 49 37  1  0     0  0
 50 37  1  0     0  0
 51 37  1  0     0  0
 52 56  1  0     0  0
 53 44  2  0     0  0
 54 44  1  0     0  0
 55 47  1  0     0  0
 56 55  1  0     0  0
 57 46  2  0     0  0
 58 57  1  0     0  0
 59 54  2  0     0  0
 60 53  1  0     0  0
 61 59  1  0     0  0
 25  6  1  0     0  0
 48 58  2  0     0  0
 26 39  1  0     0  0
 60 61  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.58502665202918

><pIC50 value against TTDC00082>
8.07058107428571

$$$$

          11280715182D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    8.7625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0167   -4.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7917   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8542   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7875   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3875   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4375   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6625   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.5000   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3250   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 16  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 22  1  0     0  0
 14 35  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19  3  1  0     0  0
 15 20  1  1     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  7  2  0     0  0
 28  7  1  0     0  0
 29  6  2  0     0  0
 30  8  2  0     0  0
 31 14  2  0     0  0
 32 17  2  0     0  0
 33 21  2  0     0  0
 34 23  1  0     0  0
 35 47  1  0     0  0
 36 17  1  0     0  0
 37 21  1  0     0  0
 38 26  1  0     0  0
 39  2  1  0     0  0
 40 19  1  0     0  0
 41 28  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 34  1  0     0  0
 46 34  2  0     0  0
 47 51  1  0     0  0
 48 38  2  0     0  0
 49 38  1  0     0  0
 50 43  1  0     0  0
 51 50  1  0     0  0
 52 41  1  0     0  0
 53 41  1  0     0  0
 54 40  2  0     0  0
 55 42  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 49  2  0     0  0
 59 48  1  0     0  0
 60 58  1  0     0  0
 60 59  2  0     0  0
 24 10  1  0     0  0
 44 56  2  0     0  0
 46 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.34678748622466

><pIC50 value against TTDC00082>
8.79588001734407

$$$$

  SciTegic01161211222D

 70 73  0  0  0  0            999 V2000
    3.5250   -3.7667    0.0000 S   0  0
    7.0375   -8.0667    0.0000 C   0  0
    7.6250   -7.9417    0.0000 N   0  0
    8.6125   -8.2667    0.0000 C   0  0
    8.0250   -8.3917    0.0000 C   0  0  2  0  0  0
    5.2667   -8.4417    0.0000 C   0  0
    5.6417   -7.3000    0.0000 C   0  0
    9.0125   -8.7167    0.0000 N   0  0
    6.1125   -8.9292    0.0000 N   0  0
    6.0417   -7.7417    0.0000 N   0  0
    7.8375   -8.9625    0.0000 C   0  0
    5.8667   -8.3792    0.0000 C   0  0
    5.0542   -7.4250    0.0000 C   0  0  2  0  0  0
    6.6292   -7.6167    0.0000 C   0  0  1  0  0  0
    2.6667   -6.3375    0.0000 C   0  0
    9.6000   -8.5875    0.0000 C   0  0  2  0  0  0
   10.0042   -9.0292    0.0000 C   0  0
    5.1500   -9.0292    0.0000 C   0  0
    4.8625   -7.9917    0.0000 C   0  0
    4.6500   -6.9792    0.0000 N   0  0
    1.6750   -6.0125    0.0000 N   0  0
    8.2417   -9.4125    0.0000 C   0  0
    4.0625   -7.1042    0.0000 C   0  0
    1.0875   -6.1375    0.0000 C   0  0
    3.0750   -6.7792    0.0000 N   0  0
    3.7917   -2.9875    0.0000 O   0  0
    3.2250   -4.6167    0.0000 O   0  0
    5.6625   -9.3292    0.0000 C   0  0
    3.0042   -3.4625    0.0000 O   0  0
    4.0500   -4.0542    0.0000 O   0  0
    2.0792   -6.4542    0.0000 C   0  0  1  0  0  0
    6.8500   -8.6417    0.0000 O   0  0
    8.8000   -7.6917    0.0000 O   0  0
    5.8250   -6.7292    0.0000 O   0  0
    9.7875   -8.0167    0.0000 C   0  0
    2.8542   -5.7625    0.0000 O   0  0
    9.8167   -9.6042    0.0000 O   0  0
    8.0542   -9.9792    0.0000 O   0  0
    3.8750   -7.6750    0.0000 O   0  0
    0.9042   -6.7042    0.0000 O   0  0
    3.6625   -6.6542    0.0000 C   0  0
   10.5792   -9.1875    0.0000 N   0  0
    2.6375   -4.7417    0.0000 C   0  0
    0.6875   -5.6917    0.0000 C   0  0
    1.4625   -4.9917    0.0000 C   0  0
    8.8292   -9.2875    0.0000 O   0  0
   10.3792   -7.8917    0.0000 C   0  0
    7.9125   -7.4250    0.0000 C   0  0
    0.8750   -5.1167    0.0000 C   0  0
    2.4417   -5.3167    0.0000 C   0  0
    2.2375   -4.3000    0.0000 C   0  0
    1.8625   -5.4417    0.0000 C   0  0
    1.6500   -4.4250    0.0000 C   0  0
    6.8167   -7.0542    0.0000 C   0  0
    4.6250   -9.3292    0.0000 C   0  0
    1.8917   -7.0292    0.0000 C   0  0
    5.6625   -9.9375    0.0000 C   0  0
   10.7792   -8.3375    0.0000 C   0  0
   10.5625   -7.3167    0.0000 C   0  0
    7.4042   -6.9250    0.0000 C   0  0
    2.3000   -7.4792    0.0000 C   0  0
    2.1125   -8.0542    0.0000 C   0  0
    7.5917   -6.3542    0.0000 C   0  0
    4.6250   -9.9375    0.0000 C   0  0
    2.4000   -8.5667    0.0000 C   0  0
    8.1667   -6.1917    0.0000 C   0  0
    5.1500  -10.2292    0.0000 C   0  0
   11.1500   -7.1917    0.0000 C   0  0
   11.3667   -8.2125    0.0000 C   0  0
   11.5542   -7.6417    0.0000 C   0  0
  2 14  1  0
  3  2  1  0
  4  5  1  0
  5  3  1  0
  6 19  1  0
  7 13  1  0
  8  4  1  0
  9 12  1  0
 10  7  1  0
  5 11  1  6
 12  6  2  0
 13 20  1  0
 14 10  1  0
 15 31  1  0
 16  8  1  0
 17 16  1  0
 18  6  1  0
 13 19  1  6
 20 23  1  0
 21 24  1  0
 22 11  1  0
 23 41  1  0
 24 44  1  0
 25 15  1  0
 26  1  1  0
 27  1  1  0
 28 18  2  0
 29  1  2  0
 30  1  2  0
 31 21  1  0
 32  2  2  0
 33  4  2  0
 34  7  2  0
 16 35  1  1
 36 15  2  0
 37 17  2  0
 38 22  2  0
 39 23  2  0
 40 24  2  0
 41 25  1  0
 42 17  1  0
 43 27  1  0
 44 49  1  0
 45 53  1  0
 46 22  1  0
 47 35  1  0
 48  3  1  0
 49 45  1  0
 50 43  2  0
 51 43  1  0
 52 50  1  0
 53 51  2  0
 14 54  1  1
 55 18  1  0
 31 56  1  6
 57 28  1  0
 58 47  2  0
 59 47  1  0
 60 54  1  0
 61 56  1  0
 62 61  1  0
 63 60  1  0
 64 55  2  0
 65 62  1  0
 66 63  1  0
 67 64  1  0
 68 59  2  0
 69 58  1  0
 70 68  1  0
 52 45  2  0
 28  9  1  0
 57 67  2  0
 70 69  2  0
M  END

><pIC50 value against TTDS00043>
10

><pIC50 value against TTDC00082>
10

$$$$

          11280715172D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
    8.7625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0167   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8542   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7875   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3875   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4375   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 15  1  0     0  0
 12  3  2  0     0  0
  4 13  1  1     0  0
 14 22  1  0     0  0
 15  6  1  0     0  0
 16 35  1  0     0  0
 17  5  1  0     0  0
 18 16  1  0     0  0
 19  3  1  0     0  0
 15 20  1  1     0  0
 21 13  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29  9  2  0     0  0
 30 16  2  0     0  0
 31  9  1  0     0  0
 32 17  2  0     0  0
 33 21  2  0     0  0
 34 23  1  0     0  0
 35 48  1  0     0  0
 36 17  1  0     0  0
 37 21  1  0     0  0
 38 26  1  0     0  0
 39  2  1  0     0  0
 40 19  1  0     0  0
 41 23  2  0     0  0
 22 42  1  6     0  0
 43 24  1  0     0  0
 44 31  2  0     0  0
 45 31  1  0     0  0
 46 34  1  0     0  0
 47 34  2  0     0  0
 48 52  1  0     0  0
 49 38  1  0     0  0
 50 38  2  0     0  0
 51 42  1  0     0  0
 52 51  1  0     0  0
 53 40  2  0     0  0
 54 41  1  0     0  0
 55 53  1  0     0  0
 56 44  1  0     0  0
 57 45  2  0     0  0
 58 54  2  0     0  0
 59 50  1  0     0  0
 60 49  2  0     0  0
 61 59  2  0     0  0
 62 57  1  0     0  0
 60 61  1  0     0  0
 24 10  1  0     0  0
 43 55  2  0     0  0
 56 62  2  0     0  0
 47 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.33724216831843

><pIC50 value against TTDC00082>
8.88605664769316

$$$$

          11280714492D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    1.7917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1500   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2750   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4958   -4.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6667   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 17  1  0     0  0
 10 16  2  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
7.2

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.0250   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0167   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -3.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13  7  1  0     0  0
 14  5  2  0     0  0
 15 10  2  0     0  0
 16 13  1  0     0  0
 17 12  1  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20  8  2  0     0  0
 21 13  2  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 24  2  0     0  0
 27 25  2  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
  5  4  1  0     0  0
 27 21  1  0     0  0
 26 20  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.42021640338319

><pIC50 value against TTDC00082>
5.25963731050576

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.7000   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -3.2667    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.1167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13  9  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18  6  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22  7  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 27  2  0     0  0
  3  7  1  0     0  0
 29 28  1  0     0  0
 26 22  1  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.76955107862173

><pIC50 value against TTDC00082>
5.61978875828839

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    5.5417   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -5.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7875   -5.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0125   -4.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5500   -9.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -4.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5292   -5.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7625   -9.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -8.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -7.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -3.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.4292   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6750   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -9.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -4.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0917   -5.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    0.9250   -5.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5000   -3.3667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  3  2  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 29  2  0     0  0
 26 36  1  0     0  0
 27 25  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 23  1  0     0  0
 33  2  1  0     0  0
 34 12  2  0     0  0
 35 16  2  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 38 37  2  0     0  0
  6 39  1  1     0  0
  5 40  1  6     0  0
 15 41  1  1     0  0
 14 42  1  6     0  0
  7 16  1  0     0  0
 35 38  1  0     0  0
 14 20  1  0     0  0
 19 15  1  0     0  0
 25 28  1  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.29242982390206

><pIC50 value against TTDC00082>
5.66938333270556

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   17.8583   -8.9500    0.0000 O   0  0
   17.0333   -8.9500    0.0000 S   0  0
   17.4458   -9.6645    0.0000 O   0  0
   12.7527   -5.6541    0.0000 C   0  0
   12.7516   -6.4815    0.0000 C   0  0
   13.4664   -6.8944    0.0000 C   0  0
   14.1828   -6.4810    0.0000 C   0  0
   14.1800   -5.6505    0.0000 C   0  0
   13.4646   -5.2414    0.0000 C   0  0
   14.8980   -6.8924    0.0000 C   0  0  2  0  0  0
   15.6118   -6.4788    0.0000 C   0  0
   16.3269   -6.8902    0.0000 N   0  0
   17.0407   -6.4765    0.0000 C   0  0
   17.7558   -6.8879    0.0000 C   0  0
   17.0394   -5.6515    0.0000 O   0  0
   17.7527   -7.7136    0.0000 C   0  0
   18.4670   -8.1249    0.0000 C   0  0
   19.1818   -7.7112    0.0000 C   0  0
   19.1778   -6.8819    0.0000 C   0  0
   18.4630   -6.4744    0.0000 C   0  0
   17.0377   -8.1251    0.0000 N   0  0
   16.3215   -9.3617    0.0000 C   0  0
   15.6113   -8.9463    0.0000 C   0  0
   14.8968   -9.3572    0.0000 C   0  0
   14.8952  -10.1831    0.0000 C   0  0
   16.3258  -10.1831    0.0000 C   0  0
   15.6161  -10.5959    0.0000 C   0  0
   15.7893  -11.3984    0.0000 N   0  0
   16.6062  -11.4817    0.0000 S   0  0
   16.9376  -10.7306    0.0000 N   0  0
   19.8974   -8.1216    0.0000 Br  0  0
   14.8992   -7.7174    0.0000 C   0  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
 10 32  1  6
M  END

><pIC50 value against TTDS00043>
5.8

><pIC50 value against TTDC00082>
7.1

$$$$

          11280715152D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
   11.5042   -0.4042    0.0000 N   0  3  0  0  0  0           0  0  0
    6.3792   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6167   -1.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3792   -6.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8042   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3667   -2.1375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5917   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -0.8042    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3167   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5042    0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -3.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5042   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.0667    0.0000 H   0  0  0  0  0  0           0  0  0
    4.4667   -0.9625    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9292   -2.6917    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7542   -2.6917    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 11  1  0     0  0
  4 10  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11 27  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15  1  1  0     0  0
 16 20  1  0     0  0
 17 23  1  0     0  0
 18 13  1  0     0  0
 19  1  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  1  2  0     0  0
 25  4  2  0     0  0
 26 11  2  0     0  0
 27 34  1  0     0  0
 28 17  1  0     0  0
 29 15  2  0     0  0
 30 15  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 34 38  1  0     0  0
 35  3  1  0     0  0
 36 13  2  0     0  0
 37 18  2  0     0  0
 38 33  1  0     0  0
 39 36  1  0     0  0
 40 39  2  0     0  0
 16 41  1  6     0  0
  6 42  1  1     0  0
  7 43  1  6     0  0
 17 44  1  1     0  0
 31 33  2  0     0  0
  8 18  1  0     0  0
 37 40  1  0     0  0
 16 22  1  0     0  0
 17 21  1  0     0  0
 16 28  1  0     0  0
M  CHG  2   1   1  19  -1
M  END

><pIC50 value against TTDS00043>
7.10237290870956

><pIC50 value against TTDC00082>
5.6285626825959

$$$$

          11280715002D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    1.7042   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7292   -0.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5125    0.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5250   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2333   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 11  1  0     0  0
 17  2  1  0     0  0
 18  3  2  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
  6 24  1  1     0  0
 25 16  1  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 21  1  0     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
 35 24  1  0     0  0
 36 24  1  0     0  0
 37 27  1  0     0  0
 38 28  1  0     0  0
 39 36  1  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
  6  8  1  0     0  0
 26 14  2  0     0  0
 41 40  1  0     0  0
 29 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.22184874961636

><pIC50 value against TTDC00082>
6.43179827593301

$$$$

          11280715012D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
    5.5917   -4.1667    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7500   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1875   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2458   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0500   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9583   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9583   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -5.4667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6625   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7 13  1  1     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10 19  1  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  8  1  0     0  0
 19 28  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
 22  4  1  0     0  0
 23  5  2  0     0  0
 24 10  2  0     0  0
 25  8  2  0     0  0
 26 18  1  0     0  0
  9 27  1  1     0  0
 28 26  2  0     0  0
 29 15  2  0     0  0
 30 12  1  0     0  0
 31 21  1  0     0  0
 32 20  2  0     0  0
 33 22  2  0     0  0
 34 18  2  0     0  0
 35 12  2  0     0  0
 36 34  1  0     0  0
 37 36  2  0     0  0
 38 31  1  0     0  0
 39 31  1  0     0  0
 40 31  1  0     0  0
 41 30  1  0     0  0
 42 27  1  0     0  0
 43 27  2  0     0  0
 44 30  2  0     0  0
 45 33  1  0     0  0
 46 35  1  0     0  0
 47 42  2  0     0  0
 48 43  1  0     0  0
 49 46  2  0     0  0
 50 48  2  0     0  0
 49 44  1  0     0  0
 28 37  1  0     0  0
  4  6  2  0     0  0
 33 32  1  0     0  0
 50 47  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.10237290870956

><pIC50 value against TTDC00082>
5.88605664769316

$$$$

          11280715142D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
    6.7000   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375   -3.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4542   -3.3750    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2375   -5.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8917   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9792   -4.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4792   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6500   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -5.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4750   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -4.5667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3667   -4.5667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9417   -1.9417    0.0000 H   0  0  0  0  0  0           0  0  0
    4.0792   -2.8375    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4 10  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14 19  1  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21  2  2  0     0  0
 22  3  2  0     0  0
 23  7  1  0     0  0
 24 14  2  0     0  0
 25 12  1  0     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 23  1  0     0  0
 29  1  1  0     0  0
 30 28  1  0     0  0
 31 11  1  0     0  0
 32 31  2  0     0  0
 33 20  1  0     0  0
 34 32  1  0     0  0
 35 26  1  0     0  0
 36 30  2  0     0  0
 37 30  1  0     0  0
 38 33  2  0     0  0
 39 38  1  0     0  0
 40 37  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
  5 43  1  6     0  0
 13 44  1  1     0  0
 12 45  1  6     0  0
  6 46  1  1     0  0
 34 26  2  0     0  0
 35 39  2  0     0  0
 12 16  1  0     0  0
 15 13  1  0     0  0
 25 13  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.87289520163519

><pIC50 value against TTDC00082>
5.69615622511135

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    6.6542  -10.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -9.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3667   -9.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292  -10.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1167   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -10.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542  -11.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -9.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5125   -9.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1292   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792  -10.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -10.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -8.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167  -10.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375  -10.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2500  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
  2 19  1  6     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 25  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 23  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 26  2  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 32  2  0     0  0
 37 34  1  0     0  0
 17 11  1  0     0  0
 35 37  2  0     0  0
 21 28  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.52287874528034

><pIC50 value against TTDC00082>
5.61978875828839

$$$$

          11280715172D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    2.3792   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6625   -5.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5542   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 22  1  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12  2  1  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
  6 17  1  6     0  0
 18  9  2  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23  7  1  0     0  0
 24 16  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 29  2  0     0  0
 29 16  1  0     0  0
 30 28  1  0     0  0
 31 23  2  0     0  0
 32 23  1  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 34  2  0     0  0
 40 36  2  0     0  0
 41 38  1  0     0  0
 10 20  1  0     0  0
 30 26  2  0     0  0
 39 40  1  0     0  0
 37 41  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.69897000433602

><pIC50 value against TTDC00082>
6.16115090926275

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.9042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -6.7750    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4250   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -6.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9042   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -7.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -4.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.3500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17  3  1  0     0  0
 18  3  1  0     0  0
 19 16  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 12  2  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 17  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
  6 36  1  1     0  0
 24 16  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.72124639904717

><pIC50 value against TTDC00082>
7.20065945054642

$$$$

  SciTegic10121214042D

 30 33  0  0  0  0            999 V2000
    3.7121   -4.5600    0.0000 N   0  0
    4.0616   -3.8153    0.0000 C   0  0  2  0  0  0
    2.8930   -2.8930    0.0000 N   0  0
    3.7007   -3.0763    0.0000 C   0  0
    2.9102   -4.7491    0.0000 C   0  0
    2.2571   -4.2449    0.0000 C   0  0
    2.2571   -3.4086    0.0000 C   0  0
    4.8866   -3.8038    0.0000 N   0  0
    5.2990   -4.5199    0.0000 C   0  0
    6.1239   -4.5085    0.0000 C   0  0
    4.2105   -2.4290    0.0000 O   0  0
    2.9044   -5.5740    0.0000 C   0  0
    4.8980   -5.2303    0.0000 O   0  0
    6.5478   -5.2245    0.0000 C   0  0
    6.5364   -3.7981    0.0000 C   0  0
    2.7154   -2.0967    0.0000 C   0  0
    7.7738   -4.5027    0.0000 C   0  0
    1.5353   -4.6574    0.0000 C   0  0
    7.3727   -5.2131    0.0000 C   0  0
    7.3555   -3.7867    0.0000 C   0  0
    8.6101   -4.4913    0.0000 Br  0  0
    1.5353   -2.9961    0.0000 C   0  0
    3.6090   -5.9865    0.0000 C   0  0
    2.1826   -5.9807    0.0000 C   0  0
    0.8307   -4.2449    0.0000 C   0  0
    0.8307   -3.4200    0.0000 C   0  0
    2.1712   -6.8056    0.0000 C   0  0
    3.5976   -6.8114    0.0000 C   0  0
    2.8872   -7.2238    0.0000 C   0  0
    4.5379   -3.1417    0.0000 H   0  0
  2  1  1  0
  3  4  1  0
  4  2  1  0
  5  1  2  0
  6  5  1  0
  7  6  1  0
  2  8  1  6
  9  8  1  0
 10  9  1  0
 11  4  2  0
 12  5  1  0
 13  9  2  0
 14 10  2  0
 15 10  1  0
 16  3  1  0
 17 20  1  0
 18  6  2  0
 19 14  1  0
 20 15  2  0
 21 17  1  0
 22  7  2  0
 23 12  1  0
 24 12  2  0
 25 18  1  0
 26 25  2  0
 27 24  1  0
 28 23  2  0
 29 27  2  0
  3  7  1  0
 29 28  1  0
 26 22  1  0
 17 19  2  0
  2 30  1  1
M  END

><pIC50 value against TTDS00043>
6.09691001300806

><pIC50 value against TTDC00082>
5.79588001734407

$$$$

  SciTegic01161211233D

 73 77  0  0  0  0            999 V2000
    7.1125   -3.8500    0.0000 N   0  0
    8.7417   -5.6250    0.0000 S   0  0
   -4.9750   -2.2542    0.0000 S   0  0
    6.4917   -4.2167    0.0000 C   0  0
    7.8125   -3.6292    0.0000 C   0  0
    8.1750   -3.0042    0.0000 C   0  0
    4.2125   -5.5917    0.0000 C   0  0
    4.5750   -3.8917    0.0000 C   0  0
    8.9042   -3.0000    0.0000 N   0  0
    5.3750   -5.8167    0.0000 N   0  0
    5.2167   -4.2417    0.0000 N   0  0
    4.8792   -5.2917    0.0000 C   0  0
    7.8042   -4.7917    0.0000 C   0  0
    3.9500   -4.2542    0.0000 C   0  0  2  0  0  0
    5.8417   -3.8667    0.0000 C   0  0  1  0  0  0
    0.7625   -3.9542    0.0000 C   0  0
    9.2667   -2.3667    0.0000 C   0  0  2  0  0  0
    7.1125   -4.5667    0.0000 C   0  0
    8.2417   -4.2125    0.0000 C   0  0
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    4.3042   -6.3042    0.0000 C   0  0
    3.9542   -4.9792    0.0000 C   0  0
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   -0.5125   -3.9792    0.0000 N   0  0
    2.6667   -4.2792    0.0000 C   0  0
   -1.1375   -4.3500    0.0000 C   0  0
    1.4042   -4.3042    0.0000 N   0  0
   -4.3583   -1.8917    0.0000 O   0  0
    5.0167   -6.4417    0.0000 C   0  0
   -5.4958   -1.7500    0.0000 O   0  0
   -4.9833   -2.9750    0.0000 O   0  0
    9.1042   -5.0000    0.0000 O   0  0
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    4.5667   -3.1750    0.0000 O   0  0
    8.8875   -1.7542    0.0000 C   0  0
    0.7500   -3.2375    0.0000 O   0  0
   10.3750   -2.9750    0.0000 O   0  0
   -5.6125   -2.6125    0.0000 O   0  0
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    8.2417    0.0333    0.0000 C   0  0
    9.5167    0.0375    0.0000 C   0  0
    8.8750    0.3958    0.0000 C   0  0
  2 24  1  0
  3 29  1  0
  4  1  1  0
  5  1  1  0
  6  5  1  0
  7 22  1  0
  8 11  1  0
  9  6  1  0
 10 12  1  0
 11 15  1  0
 12  7  2  0
 13 18  1  0
 14  8  1  0
 15  4  1  0
 16 28  1  0
 17  9  1  0
 18  1  1  6
 19  5  1  0
 20 17  1  0
 21  7  1  0
 14 22  1  6
 23 14  1  0
 24 13  1  0
 25 35  1  0
 26 23  1  0
 27 25  1  0
 28 46  1  0
 29 48  1  0
 30 21  2  0
 31  3  2  0
 32  3  2  0
 33  2  2  0
 34  2  2  0
 35 16  1  0
 36  4  2  0
 37  6  2  0
 38  8  2  0
 17 39  1  1
 40 16  2  0
 41 20  2  0
 42  3  1  0
 43  2  1  0
 44 26  2  0
 45 27  2  0
 46 26  1  0
 47 20  1  0
 48 54  2  0
 49 27  1  0
 50 52  1  0
 51 39  1  0
 52 49  1  0
 53 55  2  0
 54 56  1  0
 55 50  1  0
 56 50  2  0
 15 57  1  1
 58 21  1  0
 35 59  1  6
 60 30  1  0
 61 51  2  0
 62 51  1  0
 63 57  1  0
 64 59  1  0
 65 63  1  0
 66 64  1  0
 67 58  2  0
 68 65  1  0
 69 66  1  0
 70 67  1  0
 71 62  2  0
 72 61  1  0
 73 71  1  0
 13 19  1  0
 72 73  2  0
 30 10  1  0
 60 70  2  0
 53 48  1  0
M  END

><pIC50 value against TTDS00043>
8.16115090926274

><pIC50 value against TTDC00082>
8.16115090926274

$$$$

          11280715142D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    2.9042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -1.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4042   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -1.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8125   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9875   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4917   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -1.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4667   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292   -5.5750    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5000   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
 14 20  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 30 16  1  0     0  0
 31 12  2  0     0  0
 32 18  2  0     0  0
 33 23  1  0     0  0
 34 21  2  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 33  1  0     0  0
 39 21  1  0     0  0
 40 30  1  0     0  0
 41 19  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 33  2  0     0  0
 49 53  1  0     0  0
 50 40  1  0     0  0
 51 40  2  0     0  0
 52 43  1  0     0  0
 53 52  1  0     0  0
 54 41  2  0     0  0
 55 42  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 51  1  0     0  0
 59 50  2  0     0  0
 60 58  2  0     0  0
  6 24  1  0     0  0
 56 44  2  0     0  0
 57 48  1  0     0  0
 60 59  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.85387196432176

><pIC50 value against TTDC00082>
8.44369749923271

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    6.6667   -7.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3875   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2125   -5.6875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4292   -5.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2125   -7.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8667   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -5.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4500   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -7.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.8250    0.0000 H   0  0  0  0  0  0           0  0  0
    4.0542   -4.7167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5167   -6.4500    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3417   -6.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11 13  1  0     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17  7  1  0     0  0
 18  1  1  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  7  1  0     0  0
 22 12  2  0     0  0
 23 10  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27  1  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 29  2  0     0  0
 34 32  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 34  2  0     0  0
 38 35  2  0     0  0
 10 39  1  6     0  0
  6 40  1  1     0  0
  5 41  1  6     0  0
 11 42  1  1     0  0
 38 33  1  0     0  0
 10 16  1  0     0  0
 15 11  1  0     0  0
 11 23  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.06048074738138

><pIC50 value against TTDC00082>
5.420445039599

$$$$

          11280715202D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7542   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.5542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  4  6  1  1     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10 14  2  0     0  0
 11  1  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  2  2  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27 16  2  0     0  0
 28 20  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 34  1  0     0  0
 32 33  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 27  1  0     0  0
 38 28  1  0     0  0
  4 39  1  6     0  0
  8 12  1  0     0  0
 21 23  2  0     0  0
 16 20  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5

><pIC50 value against TTDC00082>
7.95860731484177

$$$$

          11280715022D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
   -0.4625   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0750   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1292   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
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 10  1  2  0     0  0
 11  3  1  0     0  0
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 18  1  1  0     0  0
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 23 20  2  0     0  0
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 27  4  1  0     0  0
 28  4  2  0     0  0
 29  3  2  0     0  0
 30  2  2  0     0  0
 31  5  2  0     0  0
 15 32  1  6     0  0
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 42 16  1  0     0  0
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 46 32  1  0     0  0
 47 43  1  0     0  0
 48 18  1  0     0  0
 22 49  1  6     0  0
 50 24  1  0     0  0
 51 39  1  0     0  0
 52 39  1  0     0  0
 53 39  1  0     0  0
 54 58  1  0     0  0
 55 46  1  0     0  0
 56 46  2  0     0  0
 57 49  1  0     0  0
 58 57  1  0     0  0
 59 48  2  0     0  0
 60 59  1  0     0  0
 61 56  1  0     0  0
 62 55  2  0     0  0
 63 61  2  0     0  0
  6 24  1  0     0  0
 50 60  2  0     0  0
 26 25  1  0     0  0
 45 43  2  0     0  0
 62 63  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.92081875395237

><pIC50 value against TTDC00082>
8.34678748622466

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.4792   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2417   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4417   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3042   -8.5000    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.2667   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1417   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25 26  2  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 16  2  0     0  0
 32 25  1  0     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
 35 27  1  0     0  0
 36 30  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
  8  6  1  0     0  0
 34 24  2  0     0  0
 36 38  1  0     0  0
 32 21  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.11918640771921

><pIC50 value against TTDC00082>
6.84163750790475

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
    8.7042  -25.5292    0.0000 O   0  0
    7.8792  -25.5292    0.0000 S   0  0
    8.2917  -26.2436    0.0000 O   0  0
    3.5986  -22.2333    0.0000 C   0  0
    3.5974  -23.0607    0.0000 C   0  0
    4.3122  -23.4735    0.0000 C   0  0
    5.0287  -23.0602    0.0000 C   0  0
    5.0258  -22.2297    0.0000 C   0  0
    4.3104  -21.8205    0.0000 C   0  0
    5.7438  -23.4716    0.0000 C   0  0
    6.4576  -23.0579    0.0000 C   0  0  2  0  0  0
    7.1727  -23.4693    0.0000 N   0  0
    7.8865  -23.0557    0.0000 C   0  0
    8.6017  -23.4671    0.0000 C   0  0
    7.8853  -22.2307    0.0000 O   0  0
    8.5985  -24.2927    0.0000 C   0  0
    9.3128  -24.7040    0.0000 C   0  0
   10.0276  -24.2904    0.0000 C   0  0
   10.0236  -23.4611    0.0000 C   0  0
    9.3088  -23.0535    0.0000 C   0  0
    7.8835  -24.7043    0.0000 N   0  0
    7.1674  -25.9408    0.0000 C   0  0
    6.4572  -25.5255    0.0000 C   0  0
    5.7426  -25.9364    0.0000 C   0  0
    5.7411  -26.7622    0.0000 C   0  0
    7.1716  -26.7623    0.0000 C   0  0
    6.4619  -27.1751    0.0000 C   0  0
    6.6352  -27.9776    0.0000 N   0  0
    7.4520  -28.0608    0.0000 S   0  0
    7.7834  -27.3097    0.0000 N   0  0
   10.7433  -24.7008    0.0000 Cl  0  0
    2.8840  -21.8210    0.0000 Cl  0  0
    6.4563  -22.2329    0.0000 C   0  0
    7.1708  -21.8163    0.0000 O   0  0
    5.7418  -21.8185    0.0000 O   0  0
    4.3079  -20.9955    0.0000 Br  0  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
  4 32  1  0
  8  9  2  0
 16 17  1  0
 11 33  1  1
  9  4  1  0
 17 18  2  0
 33 34  1  0
 33 35  2  0
  9 36  1  0
M  END

><pIC50 value against TTDS00043>
7.4

><pIC50 value against TTDC00082>
6.7

$$$$

          11280715362D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    4.9542   -0.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0375   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -5.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0750   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.4125    0.0000 C   0  0  1  0  0  0           0  0  0
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    6.9125    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.6667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1792    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6500   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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 10  6  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13 11  1  0     0  0
  1 14  1  6     0  0
 15 10  1  0     0  0
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 18  4  1  0     0  0
 19  5  1  0     0  0
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 22  2  2  0     0  0
 23  6  2  0     0  0
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 31 25  1  0     0  0
 32  1  1  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 17 35  1  1     0  0
 36 21  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 33  2  0     0  0
 40 34  1  0     0  0
 41 35  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 37  2  0     0  0
 45 41  1  0     0  0
 46 43  2  0     0  0
 47 40  1  0     0  0
 48 47  1  0     0  0
 21  8  1  0     0  0
 36 42  2  0     0  0
 48 45  1  0     0  0
 44 46  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.82390874094432

><pIC50 value against TTDC00082>
5.65560772631489

$$$$

          11280715212D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    1.3542   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8375   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.8750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1833   -2.3792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1833   -4.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5208   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2125   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1833   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.6625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8 10  1  0     0  0
  9 15  1  0     0  0
 14 10  1  1     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16  7  1  0     0  0
 13 17  1  1     0  0
 18  1  1  0     0  0
 19  2  2  0     0  0
 20 16  2  0     0  0
 21  9  1  0     0  0
 22  4  2  0     0  0
 23  9  2  0     0  0
 24  8  2  0     0  0
 25 21  1  0     0  0
 26  3  1  0     0  0
 27 18  1  0     0  0
 28 14  1  0     0  0
 29 26  1  0     0  0
 30 16  1  0     0  0
 31 20  1  0     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
 35 27  1  0     0  0
 36 27  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 35  2  0     0  0
 41 39  2  0     0  0
  5 42  1  6     0  0
  5  3  1  0     0  0
 28 29  1  0     0  0
 40 41  1  0     0  0
 20 11  1  0     0  0
 31 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.22004294875309

><pIC50 value against TTDC00082>
5.16430942850758

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.3875   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7917   -4.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -4.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -6.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19  4  1  0     0  0
 20 17  1  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23 12  2  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 17  2  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 27  2  0     0  0
 30 25  2  0     0  0
 31 24  2  0     0  0
 32 28  2  0     0  0
  4  8  1  0     0  0
 32 26  1  0     0  0
 29 22  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.72124639904717

><pIC50 value against TTDC00082>
6.52287874528034

$$$$

          11280715022D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    0.1625   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8708   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -4.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -4.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -7.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4250   -3.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3292   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
  9 12  1  1     0  0
 13 18  1  1     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 37  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  4  1  0     0  0
 25 23  2  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
 15 30  1  6     0  0
 31 16  2  0     0  0
 32 41  2  0     0  0
 33 19  2  0     0  0
 34 21  2  0     0  0
 35 24  1  0     0  0
 36 16  1  0     0  0
 37 49  1  0     0  0
 38 25  1  0     0  0
 39 19  1  0     0  0
 40 30  1  0     0  0
 41 38  1  0     0  0
 42 17  1  0     0  0
 43 55  2  0     0  0
 20 44  1  6     0  0
 45 22  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 35  1  0     0  0
 49 54  1  0     0  0
 50 38  2  0     0  0
 51 40  2  0     0  0
 52 40  1  0     0  0
 53 44  1  0     0  0
 54 53  1  0     0  0
 55 50  1  0     0  0
 56 42  2  0     0  0
 57 56  1  0     0  0
 58 52  2  0     0  0
 59 51  1  0     0  0
 60 58  1  0     0  0
  6 22  1  0     0  0
 45 57  2  0     0  0
 59 60  2  0     0  0
 32 43  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.06048074738138

><pIC50 value against TTDC00082>
7.67778070526608

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    4.1792   -0.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9542   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3542    0.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167    0.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  3  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 13  1  0     0  0
  8 20  1  1     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 17  2  0     0  0
 24 22  2  0     0  0
 25  9  2  0     0  0
 26 25  1  0     0  0
 27 28  1  0     0  0
 28 19  2  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 20  1  0     0  0
 33 20  2  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 23  1  0     0  0
 37 24  1  0     0  0
 38 33  1  0     0  0
 39 32  2  0     0  0
 40 38  2  0     0  0
  8 12  1  0     0  0
 23 34  1  0     0  0
 39 40  1  0     0  0
 24 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.85078088734462

><pIC50 value against TTDC00082>
8.79588001734407

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    0.3000   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7458   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4875   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4375   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3208   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792   -5.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -8.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 34  1  0     0  0
 23  4  1  0     0  0
 24  4  2  0     0  0
 25  3  2  0     0  0
 26  2  2  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 19  2  0     0  0
 31 22  2  0     0  0
 32 23  1  0     0  0
 33 16  1  0     0  0
 34 52  1  0     0  0
 35 22  1  0     0  0
 36 42  2  0     0  0
 37 40  1  0     0  0
 38 19  1  0     0  0
 39 28  1  0     0  0
 40 35  1  0     0  0
 41 43  2  0     0  0
 42 44  1  0     0  0
 43 37  1  0     0  0
 44 37  2  0     0  0
 45 36  1  0     0  0
 46 17  1  0     0  0
 20 47  1  6     0  0
 48 21  1  0     0  0
 49 32  1  0     0  0
 50 32  1  0     0  0
 51 32  1  0     0  0
 52 56  1  0     0  0
 53 39  1  0     0  0
 54 39  2  0     0  0
 55 47  1  0     0  0
 56 55  1  0     0  0
 57 46  2  0     0  0
 58 57  1  0     0  0
 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
  6 21  1  0     0  0
 48 58  2  0     0  0
 41 36  1  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.21467016498923

><pIC50 value against TTDC00082>
6.92081875395237

$$$$

          11280715192D 1   1.00000     0.00000     0

 56 58  0     0  0            999 V2000
    3.0542    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1625   -1.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8250   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5125   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5042    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    3.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -0.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4375    2.4708    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2417    2.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15 35  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23  4  1  0     0  0
 24 15  1  0     0  0
 25  4  2  0     0  0
 26  2  2  0     0  0
 27  3  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 48  1  0     0  0
 36 17  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 18  1  0     0  0
 40 21  1  0     0  0
 41 22  1  0     0  0
 42 33  1  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 34  1  0     0  0
 46 34  1  0     0  0
 47 34  1  0     0  0
 48 51  1  0     0  0
 49 38  1  0     0  0
 50 38  2  0     0  0
 51 40  1  0     0  0
 52 39  2  0     0  0
 53 52  1  0     0  0
 54 50  1  0     0  0
 55 49  2  0     0  0
 56 54  2  0     0  0
  6 22  1  0     0  0
 53 41  2  0     0  0
 56 55  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.65757731917779

><pIC50 value against TTDC00082>
5.2839966563652

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    5.3542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -4.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9667   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -4.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3000   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12 21  1  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15 17  1  0     0  0
 16  5  2  0     0  0
  7 17  1  6     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25  4  1  0     0  0
 26  4  1  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 30 20  2  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 30  1  0     0  0
 36 29  2  0     0  0
 37 35  2  0     0  0
 22 12  1  0     0  0
 34 33  1  0     0  0
 24 31  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.27572413039921

><pIC50 value against TTDC00082>
5.72124639904717

$$$$

          11280716012D 1   1.00000     0.00000     0

 88 95  0     1  0            999 V2000
   16.2526  -12.0398    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8936  -11.3565    0.0000 C   0  0  3  0  0  0           0  0  0
   17.0568  -11.8149    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6048  -11.6190    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8092  -12.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3524  -11.4335    0.0000 C   0  0  3  0  0  0           0  0  0
   17.0542  -10.9627    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6105  -10.3050    0.0000 C   0  0  3  0  0  0           0  0  0
   16.8892  -10.5613    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3583  -10.6149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6108   -9.3305    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -8.9191    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0371  -10.1558    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0371   -9.3317    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -8.0968    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0414   -6.8568    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0384   -7.6832    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7547   -8.0953    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4670   -7.6843    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4686   -6.8596    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7578   -6.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7527   -8.9194    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4690   -9.3321    0.0000 C   0  0  2  0  0  0           0  0  0
    9.1790   -8.0980    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1790   -8.9206    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4690  -10.1586    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1786  -10.5699    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1786  -11.3970    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8921  -10.1587    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8966   -9.3340    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6101   -8.9229    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3239  -10.1640    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3239   -9.3365    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6101   -8.1007    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3239   -7.6870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0372   -8.9256    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7510   -9.3392    0.0000 C   0  0  1  0  0  0           0  0  0
   13.4643   -8.1020    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4643   -8.9283    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7510  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2176  -10.2444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4643  -10.5778    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7693  -10.8575    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5501  -11.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3556  -11.5682    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6111  -12.3573    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0571  -12.9684    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2516  -12.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9961  -12.0096    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1823   -9.3419    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3157   -6.8604    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0258   -6.4409    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9017   -8.9211    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1820   -9.3337    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4658   -8.0927    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4662   -8.9217    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1824  -10.1626    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4672  -11.4031    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4669  -10.5753    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7520  -10.1638    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0374  -10.5759    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0377  -11.4037    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7527  -11.8153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7507   -9.3343    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0349   -8.9223    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3155  -10.1638    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3152   -9.3349    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5994   -8.9229    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1161   -9.3355    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8323   -8.0945    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1158  -10.1644    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8320   -8.9235    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5515   -9.3361    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2674   -8.9241    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9825  -10.1656    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9829   -9.3367    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2677   -8.0951    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9839   -6.8552    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9835   -7.6830    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6981   -8.0952    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4172   -7.6836    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4175   -6.8558    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6988   -6.4436    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1334   -6.4437    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6987   -8.9247    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5897  -10.7729    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0733  -11.4411    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9267  -10.0201    0.0000 O   0  0  0  0  0  0           0  0  0
 31 34  1  1     0  0
 34 35  1  0     0  0
 36 37  1  0     0  0
 37 39  1  0     0  0
 39 38  2  0     0  0
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 46 47  2  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 44  1  0     0  0
  1  2  1  0     0  0
 35 51  1  0     0  0
  1  3  1  0     0  0
 51 52  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  3  7  1  0     0  0
  2  9  1  0     0  0
  6 10  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
 14 22  1  0     0  0
 25 30  1  0     0  0
 33 36  1  0     0  0
 39 50  1  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 14 13  2  0     0  0
 12 15  1  1     0  0
 15 17  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
 23 25  1  0     0  0
 25 24  2  0     0  0
 23 26  1  6     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 27 29  1  0     0  0
 56 64  1  0     0  0
 67 68  1  0     0  0
 72 73  1  0     0  0
 76 85  1  0     0  0
 53 54  1  0     0  0
 54 56  1  0     0  0
 56 55  2  0     0  0
 54 57  1  1     0  0
 57 59  1  0     0  0
 58 59  2  0     0  0
 59 60  1  0     0  0
 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
 64 65  1  0     0  0
 65 67  1  0     0  0
 67 66  2  0     0  0
 68 69  1  0     0  0
 69 72  1  0     0  0
 72 70  2  0     0  0
 69 71  1  6     0  0
 73 74  1  0     0  0
 74 76  1  0     0  0
 76 75  2  0     0  0
 74 77  1  6     0  0
 77 79  1  0     0  0
 78 79  2  0     0  0
 79 80  1  0     0  0
 80 81  2  0     0  0
 81 82  1  0     0  0
 82 83  2  0     0  0
 83 78  1  0     0  0
 82 84  1  0     0  0
 53 11  1  0     0  0
 30 31  1  0     0  0
 43 86  1  0     0  0
 31 33  1  0     0  0
 86 87  1  0     0  0
 33 32  2  0     0  0
 86 88  2  0     0  0
 87  2  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.2518119729938

><pIC50 value against TTDC00082>
6.07572071393812

$$$$

  SciTegic01161211242D

 31 34  0  0  0  0            999 V2000
    6.6708   -0.4292    0.0000 O   0  0
    5.8458   -0.4292    0.0000 S   0  0
    6.2583   -1.1436    0.0000 O   0  0
    1.5652    2.8667    0.0000 C   0  0
    1.5641    2.0393    0.0000 C   0  0
    2.2789    1.6265    0.0000 C   0  0
    2.9953    2.0398    0.0000 C   0  0
    2.9925    2.8703    0.0000 C   0  0
    2.2771    3.2795    0.0000 C   0  0
    3.7105    1.6284    0.0000 C   0  0
    4.4243    2.0421    0.0000 C   0  0
    5.1394    1.6307    0.0000 N   0  0
    5.8532    2.0443    0.0000 C   0  0
    6.5683    1.6329    0.0000 C   0  0
    5.8519    2.8693    0.0000 O   0  0
    6.5652    0.8073    0.0000 C   0  0
    7.2795    0.3960    0.0000 C   0  0
    7.9943    0.8096    0.0000 C   0  0
    7.9903    1.6389    0.0000 C   0  0
    7.2755    2.0465    0.0000 C   0  0
    5.8502    0.3957    0.0000 N   0  0
    5.1340   -0.8408    0.0000 C   0  0
    4.4238   -0.4255    0.0000 C   0  0
    3.7093   -0.8364    0.0000 C   0  0
    3.7077   -1.6622    0.0000 C   0  0
    5.1383   -1.6623    0.0000 C   0  0
    4.4286   -2.0751    0.0000 C   0  0
    4.6018   -2.8776    0.0000 N   0  0
    5.4187   -2.9608    0.0000 S   0  0
    5.7501   -2.2097    0.0000 N   0  0
    8.7099    0.3992    0.0000 Cl  0  0
 14 16  2  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
M  END

><pIC50 value against TTDS00043>
5.2

><pIC50 value against TTDC00082>
6.8

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    4.7147   -7.8597    0.0000 N   0  0
    3.9184   -8.0488    0.0000 C   0  0
    5.0698   -7.1149    0.0000 C   0  0  2  0  0  0
    3.9070   -6.1927    0.0000 N   0  0
    4.7089   -6.3760    0.0000 C   0  0
    3.2653   -7.5446    0.0000 C   0  0
    3.2653   -6.7083    0.0000 C   0  0
    5.8947   -7.1035    0.0000 N   0  0
    3.9070   -8.8737    0.0000 C   0  0
    6.3130   -7.8196    0.0000 C   0  0
    7.1379   -7.8082    0.0000 C   0  0
    5.2131   -5.7287    0.0000 O   0  0
    4.6116   -9.2861    0.0000 C   0  0
    5.9005   -8.5300    0.0000 O   0  0
    7.5446   -7.0978    0.0000 C   0  0
    3.7179   -5.3964    0.0000 C   0  0
    8.3581   -7.0863    0.0000 C   0  0
    5.3334   -8.8851    0.0000 F   0  0
    2.5493   -7.9571    0.0000 C   0  0
    8.7648   -6.3645    0.0000 I   0  0
    2.5493   -6.2958    0.0000 C   0  0
    3.1852   -9.2804    0.0000 C   0  0
    7.5504   -8.5242    0.0000 C   0  0
    8.3753   -8.5128    0.0000 C   0  0
    4.6116  -10.1111    0.0000 C   0  0
    8.7877   -7.8024    0.0000 C   0  0
    1.8389   -7.5446    0.0000 C   0  0
    3.1852  -10.1053    0.0000 C   0  0
    1.8389   -6.7197    0.0000 C   0  0
    3.8898  -10.5235    0.0000 C   0  0
    5.5452   -6.4406    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  3  8  1  6
  9  2  1  0
 10  8  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 10  2  0
 15 11  1  0
 16  4  1  0
 17 15  2  0
 18 13  1  0
 19  6  2  0
 20 17  1  0
 21  7  2  0
 22  9  2  0
 23 11  2  0
 24 23  1  0
 25 13  2  0
 26 24  2  0
 27 19  1  0
 28 22  1  0
 29 27  2  0
 30 28  2  0
  4  7  1  0
 25 30  1  0
 29 21  1  0
 26 17  1  0
  3 31  1  1
M  END

><pIC50 value against TTDS00043>
5.69897000433602

><pIC50 value against TTDC00082>
5.61978875828839

$$$$

          11280715142D 1   1.00000     0.00000     0

 59 62  0     1  0            999 V2000
    1.5917   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2000   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -1.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5000   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.1792   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1542   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.1417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15 34  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24  4  1  0     0  0
 25  4  2  0     0  0
 26  3  2  0     0  0
 27  2  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 45  1  0     0  0
 35 17  1  0     0  0
 36 23  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 18  1  0     0  0
 21 40  1  6     0  0
 41 22  1  0     0  0
 42 33  1  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 51  1  0     0  0
 46 36  1  0     0  0
 47 36  2  0     0  0
 48 38  2  0     0  0
 49 38  1  0     0  0
 50 40  1  0     0  0
 51 50  1  0     0  0
 52 39  2  0     0  0
 53 52  1  0     0  0
 54 47  1  0     0  0
 55 48  1  0     0  0
 56 49  2  0     0  0
 57 46  2  0     0  0
 58 54  2  0     0  0
 59 56  1  0     0  0
 22  6  1  0     0  0
 41 53  2  0     0  0
 57 58  1  0     0  0
 55 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.95860731484178

><pIC50 value against TTDC00082>
7.58502665202918

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    5.0167   -4.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6042   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0250   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6000   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -6.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  7  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18  5  2  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
 23  7  2  0     0  0
 24 17  1  0     0  0
 25  8  2  0     0  0
 26 12  2  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 19  2  0     0  0
 30 24  1  0     0  0
 31 33  2  0     0  0
 32 26  1  0     0  0
 33 25  1  0     0  0
 34 30  1  0     0  0
 35 27  2  0     0  0
 36 28  2  0     0  0
 37 32  2  0     0  0
  3  2  2  0     0  0
 23 31  1  0     0  0
 37 29  1  0     0  0
 14 16  2  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.92081875395237

><pIC50 value against TTDC00082>
6.69897000433602

$$$$

          11280714472D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    2.2667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -2.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5542   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
 14 20  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 30 16  1  0     0  0
 31 12  2  0     0  0
 32 18  2  0     0  0
 33 23  1  0     0  0
 34 21  2  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 33  1  0     0  0
 41 19  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 33  2  0     0  0
 49 54  1  0     0  0
 50 39  1  0     0  0
 51 39  2  0     0  0
 52 40  1  0     0  0
 53 43  1  0     0  0
 54 53  1  0     0  0
 55 41  2  0     0  0
 56 42  1  0     0  0
 57 55  1  0     0  0
 58 56  2  0     0  0
 59 50  2  0     0  0
 60 51  1  0     0  0
 61 60  2  0     0  0
  6 24  1  0     0  0
 44 57  2  0     0  0
 48 58  1  0     0  0
 59 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.46852108295775

><pIC50 value against TTDC00082>
7.63827216398241

$$$$

          11280715182D 1   1.00000     0.00000     0

 58 61  0     1  0            999 V2000
    8.4667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7375   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7167   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8500   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -4.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5625   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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 17  3  1  0     0  0
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 21  7  1  0     0  0
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 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
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 31 20  2  0     0  0
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 38  2  1  0     0  0
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 57 48  1  0     0  0
 58 57  2  0     0  0
 56 58  1  0     0  0
 23  9  1  0     0  0
 43 54  2  0     0  0
 45 55  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.24412514432751

><pIC50 value against TTDC00082>
8.69897000433602

$$$$

          11280716012D 1   1.00000     0.00000     0

 75 79  0     1  0            999 V2000
    6.5537  -24.5577    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2676  -24.1463    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9794  -25.3826    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9794  -24.5589    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2676  -23.3244    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9837  -22.0849    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9807  -22.9111    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.4087  -22.9121    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4103  -22.0876    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.4107  -24.5592    0.0000 C   0  0  2  0  0  0           0  0  0
   10.1205  -23.3257    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.4110  -26.6294    0.0000 C   0  0  0  0  0  0           0  0  0
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 39 34  1  0     0  0
 25 41  1  0     0  0
  4 12  1  0     0  0
 41 42  1  0     0  0
 15 20  1  0     0  0
 23 26  1  0     0  0
 29 40  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  7  1  0     0  0
  6  7  2  0     0  0
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  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
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 43 44  1  0     0  0
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 44 47  1  1     0  0
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 49 50  1  0     0  0
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 51 52  1  0     0  0
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 53 48  1  0     0  0
 54 55  1  0     0  0
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 57 56  2  0     0  0
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 67 69  1  0     0  0
 68 69  2  0     0  0
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 71 72  1  0     0  0
 72 73  2  0     0  0
 73 68  1  0     0  0
 72 74  1  0     0  0
 43  1  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.03151705144606

><pIC50 value against TTDC00082>
5

$$$$

          11290712382D 1   1.00000     0.00000     0

 75 79  0     0  0            999 V2000
   10.9106   -6.9586    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6352   -6.9711    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3484   -6.5563    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.6225   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
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   15.1978   -6.9471    0.0000 C   0  0  2  0  0  0           0  0  0
   14.4794   -5.7091    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2001   -7.7723    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9120   -6.5304    0.0000 N   0  0  0  0  0  0           0  0  0
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   13.7770   -7.7740    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.4931   -9.0063    0.0000 C   0  0  0  0  0  0           0  0  0
 19  2  1  0     0  0
 37 38  2  0     0  0
 38 27  1  0     0  0
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 19 39  2  0     0  0
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 10 11  1  0     0  0
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 20 21  1  0     0  0
 41 42  1  0     0  0
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 42 44  1  0     0  0
 46 45  1  0     0  0
 45 42  2  0     0  0
 12 23  1  1     0  0
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 46 47  2  0     0  0
 13 24  2  0     0  0
 47 48  1  0     0  0
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 16 25  2  0     0  0
 49 50  1  0     0  0
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 50 51  2  0     0  0
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 18 26  1  6     0  0
  1 52  1  1     0  0
 13 14  1  0     0  0
 52 53  1  0     0  0
 26 27  1  0     0  0
 53 54  1  0     0  0
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 54 55  1  0     0  0
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 57 59  2  0     0  0
 29 30  2  0     0  0
 58 60  1  0     0  0
 15 16  1  0     0  0
 58 61  1  6     0  0
 30 31  1  0     0  0
 61 62  1  0     0  0
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 62 63  2  0     0  0
 31 32  2  0     0  0
 62 64  1  0     0  0
 32 21  1  0     0  0
 60 65  1  0     0  0
 16 17  1  0     0  0
 65 66  1  0     0  0
 30 33  1  0     0  0
 65 67  2  0     0  0
 66 68  1  1     0  0
 27 34  2  0     0  0
 66 69  1  0     0  0
 17 18  1  0     0  0
 68 70  1  0     0  0
 34 35  1  0     0  0
 70 71  2  0     0  0
  9 10  1  0     0  0
 71 72  1  0     0  0
 35 36  2  0     0  0
 72 73  2  0     0  0
 18 19  1  0     0  0
 73 74  1  0     0  0
 36 37  1  0     0  0
 74 75  2  0     0  0
 75 70  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.11350927482752

><pIC50 value against TTDC00082>
5.15490195998574

$$$$

          11280715012D 1   1.00000     0.00000     0

 49 53  0     1  0            999 V2000
   -0.1083   -2.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2375   -3.9542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3125   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3125   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9000   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
  7 12  1  1     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 26  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 10  1  0     0  0
 19  6  1  0     0  0
 20  2  1  0     0  0
 21 14  1  0     0  0
 22  3  1  0     0  0
 23  4  2  0     0  0
 24 10  2  0     0  0
 25  8  2  0     0  0
 26 28  2  0     0  0
  9 27  1  1     0  0
 28 18  1  0     0  0
 29 14  2  0     0  0
 30 21  1  0     0  0
 31 32  1  0     0  0
 32 22  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 28  1  0     0  0
 36 20  2  0     0  0
 37 20  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 27  2  0     0  0
 42 27  1  0     0  0
 43 32  1  0     0  0
 44 42  2  0     0  0
 45 36  1  0     0  0
 46 37  2  0     0  0
 47 41  1  0     0  0
 48 44  1  0     0  0
 49 46  1  0     0  0
  9 11  1  0     0  0
 31 19  2  0     0  0
 48 47  2  0     0  0
 33 15  2  0     0  0
 49 45  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.31875876262441

><pIC50 value against TTDC00082>
5.88605664769316

$$$$

          11280715592D 1   1.00000     0.00000     0

 78 80  0     1  0            999 V2000
    3.3292   -6.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5042   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6542   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2167   -2.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8750   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2125   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.5125    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2833   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4375   -2.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3125   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -2.8792    0.0000 C   0  0  2  0  0  0           0  0  0
   14.0917   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667   -2.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5542   -7.0625    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3250   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625   -6.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7125   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9417   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7750   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0917   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9250   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4250   -2.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6542   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7917   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.1375    0.0000 Na  0  3  0  0  0  0           0  0  0
    6.9292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6042   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3750   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7750   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5917   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3 11  1  0     0  0
  4 16  1  0     0  0
  5 18  1  0     0  0
  6 17  1  0     0  0
  7 28  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 11 15  1  1     0  0
 16 24  1  0     0  0
 17 18  1  0     0  0
 18 41  1  6     0  0
 19 32  1  0     0  0
 20 10  1  0     0  0
 21 20  1  0     0  0
 22  2  1  0     0  0
 16 23  1  1     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 48  1  0     0  0
 27 19  1  0     0  0
 28 13  1  0     0  0
 29  1  1  0     0  0
 30  1  1  0     0  0
 31 22  2  0     0  0
 32 14  1  0     0  0
 33  1  2  0     0  0
 34  1  2  0     0  0
 35  6  1  0     0  0
 36  6  2  0     0  0
 37  3  2  0     0  0
 38  5  2  0     0  0
 39  4  2  0     0  0
 40  7  2  0     0  0
 41 51  1  0     0  0
 20 42  1  6     0  0
 43 19  2  0     0  0
 44 21  2  0     0  0
 45 25  2  0     0  0
 46 26  2  0     0  0
 47 35  1  0     0  0
 48 27  1  0     0  0
 49 21  1  0     0  0
 50 30  1  0     0  0
 51 55  1  0     0  0
 52 25  1  0     0  0
 53 42  1  0     0  0
 54 56  1  0     0  0
 55 57  2  0     0  0
 56 50  2  0     0  0
 57 50  1  0     0  0
 59 22  1  0     0  0
 28 60  1  6     0  0
 32 61  1  1     0  0
 62 31  1  0     0  0
 63 47  1  0     0  0
 64 47  1  0     0  0
 65 47  1  0     0  0
 66 53  1  0     0  0
 67 53  2  0     0  0
 68 61  1  0     0  0
 69 60  1  0     0  0
 70 68  1  0     0  0
 71 69  1  0     0  0
 72 59  2  0     0  0
 73 70  1  0     0  0
 74 71  1  0     0  0
 75 72  1  0     0  0
 76 67  1  0     0  0
 77 66  2  0     0  0
 78 77  1  0     0  0
 54 51  2  0     0  0
 31  8  1  0     0  0
 62 75  2  0     0  0
 76 78  2  0     0  0
M  CHG  2  29  -1  58   1
M  END

><pIC50 value against TTDS00043>
9.82390874094432

><pIC50 value against TTDC00082>
9.63827216398241

$$$$

  SciTegic01161211252D

 76 79  0  0  0  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0
    1.7125   -1.2000    0.0000 C   0  0
    2.5625  -11.9917    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
    4.1292   -4.3500    0.0000 C   0  0
    1.7125    1.2042    0.0000 N   0  0
    3.0833   -9.4458    0.0000 N   0  0
    1.5667  -13.1167    0.0000 N   0  0
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  5 16  1  0
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  7 24  1  0
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  9  6  1  0
 10  3  1  0
 11  9  1  6
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 13  7  1  0
 14  4  1  0
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 20  2  1  0
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 26  1  1  0
 27  1  1  0
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 29 14  1  0
 30  1  2  0
 31  1  2  0
 32  5  1  0
 33  5  2  0
 34  3  2  0
 35  4  2  0
 36  6  2  0
 37  7  2  0
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 39 18  1  0
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 49 23  1  0
 50 39  1  0
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 53 47  2  0
 54 47  1  0
 55 20  2  0
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 29 57  1  6
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 59 43  1  0
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 70 55  1  0
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 74 65  1  0
 75 64  2  0
 76 75  1  0
 52 48  2  0
 28  8  1  0
 70 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
8.69897000433602

><pIC50 value against TTDC00082>
8.69897000433602

$$$$

          11280715022D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
   -0.3958   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917  -10.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -7.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7250   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -8.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4167   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -8.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4375   -7.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  8  1  0     0  0
  3 12  1  0     0  0
  4 19  1  0     0  0
  5  9  1  0     0  0
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  8  6  1  0     0  0
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 10  3  1  0     0  0
  8 11  1  6     0  0
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 13  7  1  0     0  0
 14 13  1  0     0  0
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 16  1  1  0     0  0
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 22  3  2  0     0  0
 23  2  2  0     0  0
 24  4  2  0     0  0
 13 25  1  1     0  0
 26 14  2  0     0  0
 27 18  2  0     0  0
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 29 14  1  0     0  0
 30 18  1  0     0  0
 31 25  1  0     0  0
 32 33  1  0     0  0
 33 21  1  0     0  0
 34 15  1  0     0  0
 19 35  1  1     0  0
 36 20  1  0     0  0
 37 31  2  0     0  0
 38 31  1  0     0  0
 39 35  1  0     0  0
 40 39  1  0     0  0
 41 34  2  0     0  0
 42 40  1  0     0  0
 43 41  1  0     0  0
 44 38  2  0     0  0
 45 37  1  0     0  0
 46 44  1  0     0  0
 20  5  1  0     0  0
 43 36  2  0     0  0
 45 46  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.77211329538633

><pIC50 value against TTDC00082>
5.66254073870934

$$$$

          11280715172D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    6.0917  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042  -10.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625  -11.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3750  -10.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5542  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.4625  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375  -10.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0917  -12.0917    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.5667   -9.3542    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.5167  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792  -10.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.3667  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.6792  -11.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
  5 16  1  6     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 14  2  0     0  0
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 21 19  1  0     0  0
 22 20  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 15  2  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 31  2  0     0  0
 36 33  2  0     0  0
 18 10  1  0     0  0
 34 36  1  0     0  0
 27 21  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.4089353929735

><pIC50 value against TTDC00082>
5.65757731917779

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.3125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0250   -3.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
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    6.4417   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 26 21  1  0     0  0
 27 20  1  0     0  0
 28 31  1  0     0  0
 29 30  2  0     0  0
 30 15  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 28  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 16 12  1  0     0  0
 24 21  2  0     0  0
 37 38  2  0     0  0
 32 27  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.63827216398241

><pIC50 value against TTDC00082>
6.3767507096021

$$$$

          11280715172D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    4.6917   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5417   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -5.5125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -5.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -6.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
  5 20  1  6     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32 31  1  0     0  0
 17 10  1  0     0  0
 19 25  2  0     0  0
 30 32  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.31875876262441

><pIC50 value against TTDC00082>
5.60205999132796

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.3000   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2417   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3375   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.3750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8208   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7375   -4.3125    0.0000 C   0  0  1  0  0  0           0  0  0
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   -2.3833   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.9000   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9000   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.2417   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 21  2  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22 11  1  0     0  0
 23 38  1  0     0  0
 24 17  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27 19  1  0     0  0
 28  3  2  0     0  0
 29  2  2  0     0  0
 30  5  2  0     0  0
 31 15  1  0     0  0
 32 16  2  0     0  0
 33 20  2  0     0  0
 34 23  2  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
 37 16  1  0     0  0
 38 50  1  0     0  0
 39 20  1  0     0  0
 40 31  1  0     0  0
 41 35  1  0     0  0
 42 17  1  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 27  2  0     0  0
 46 36  1  0     0  0
 47 36  1  0     0  0
 48 36  1  0     0  0
 49 35  2  0     0  0
 50 54  1  0     0  0
 51 40  1  0     0  0
 52 40  2  0     0  0
 53 43  1  0     0  0
 54 53  1  0     0  0
 55 42  2  0     0  0
 56 55  1  0     0  0
 57 58  2  0     0  0
 58 45  1  0     0  0
 59 52  1  0     0  0
 60 51  2  0     0  0
 61 59  2  0     0  0
  6 24  1  0     0  0
 44 56  2  0     0  0
 60 61  1  0     0  0
 49 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.67778070526608

><pIC50 value against TTDC00082>
6.95860731484177

$$$$

          11280716002D 1   1.00000     0.00000     0

 79 81  0     1  0            999 V2000
    1.6042  -10.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4167   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.4167   -5.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5667   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1375   -5.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8250   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1292   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -5.4917    0.0000 C   0  0  2  0  0  0           0  0  0
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   -1.7583   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.5000   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
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 13  2  2  0     0  0
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 18 43  1  6     0  0
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 23  2  1  0     0  0
 17 24  1  1     0  0
 25 30  1  0     0  0
 26  6  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 19  1  0     0  0
 30 50  1  0     0  0
 31 15  1  0     0  0
 32 20  1  0     0  0
 33  1  1  0     0  0
 34  1  1  0     0  0
 35 23  2  0     0  0
 36  1  2  0     0  0
 37  1  2  0     0  0
 38  5  2  0     0  0
 39  4  2  0     0  0
 40  3  2  0     0  0
 41  6  2  0     0  0
 42  7  2  0     0  0
 43 53  1  0     0  0
 21 44  1  6     0  0
 45 20  2  0     0  0
 46 22  2  0     0  0
 47 29  2  0     0  0
 48 28  2  0     0  0
 49 30  2  0     0  0
 50 32  1  0     0  0
 51 22  1  0     0  0
 52 34  1  0     0  0
 53 62  1  0     0  0
 54 26  1  0     0  0
 27 55  1  6     0  0
 31 56  1  1     0  0
 57 29  1  0     0  0
 58 28  1  0     0  0
 59 44  1  0     0  0
 60 68  1  0     0  0
 61 69  1  0     0  0
 62 65  2  0     0  0
 63 64  1  0     0  0
 64 52  2  0     0  0
 65 52  1  0     0  0
 67 23  1  0     0  0
 68 55  1  0     0  0
 69 56  1  0     0  0
 70 35  1  0     0  0
 71 61  1  0     0  0
 72 60  1  0     0  0
 73 59  1  0     0  0
 74 59  2  0     0  0
 75 67  2  0     0  0
 76 75  1  0     0  0
 77 74  1  0     0  0
 78 73  2  0     0  0
 79 78  1  0     0  0
 63 53  2  0     0  0
  8 35  1  0     0  0
 76 70  2  0     0  0
 77 79  2  0     0  0
M  CHG  2  33  -1  66   1
M  END

><pIC50 value against TTDS00043>
9.55284196865778

><pIC50 value against TTDC00082>
9.19382002601611

$$$$

          11280715152D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
    7.7917   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3292   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417   -2.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2667   -2.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0917   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5750   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0917   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3042   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2125   -3.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.9792   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9667   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2042   -0.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.7417    0.0000 H   0  0  0  0  0  0           0  0  0
    5.8917   -1.6375    0.0000 H   0  0  0  0  0  0           0  0  0
    5.3542   -3.3667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1792   -3.3667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 27  2  0     0  0
 15 23  1  0     0  0
 16 24  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25  2  2  0     0  0
 26  3  2  0     0  0
 27 30  1  0     0  0
 28  8  1  0     0  0
 29 19  2  0     0  0
 30 28  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 37  1  0     0  0
 34  1  1  0     0  0
 35 14  1  0     0  0
 36 19  1  0     0  0
 37 32  2  0     0  0
 38 33  1  0     0  0
 39 13  2  0     0  0
 40 17  2  0     0  0
 41 39  1  0     0  0
 42 41  2  0     0  0
 16 43  1  6     0  0
 10 44  1  1     0  0
  9 45  1  6     0  0
 15 46  1  1     0  0
 11 17  1  0     0  0
 16 22  1  0     0  0
 21 15  1  0     0  0
 42 40  1  0     0  0
 31 15  1  0     0  0
 33 18  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.9100948885606

><pIC50 value against TTDC00082>
5.51641270303111

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.8792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  2  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14 11  2  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  7  2  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 14 12  1  0     0  0
 27 21  2  0     0  0
 10 13  1  0     0  0
 24 26  2  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.07572071393812

><pIC50 value against TTDC00082>
5.07572071393812

$$$$

          11280715362D 1   1.00000     0.00000     0

 47 50  0     1  0            999 V2000
    1.6917    0.1833    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    2.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7875   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7917   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.7500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9542    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875    2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -6.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 17  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13 11  1  0     0  0
  1 14  1  6     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 21 18  2  0     0  0
 22  2  2  0     0  0
 23  6  2  0     0  0
 24  7  2  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 19  2  0     0  0
 28 20  2  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32  1  1  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 17 35  1  1     0  0
 36 21  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 33  2  0     0  0
 40 34  1  0     0  0
 41 35  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 37  2  0     0  0
 45 43  2  0     0  0
 46 40  1  0     0  0
 47 46  1  0     0  0
 21  8  1  0     0  0
 36 42  2  0     0  0
 47 41  1  0     0  0
 44 45  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.20760831050175

><pIC50 value against TTDC00082>
5.54060751224077

$$$$

          11280715002D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
   -0.6833   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -5.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.4292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6583   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8875   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
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 11  7  1  0     0  0
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 15 25  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  2  1  0     0  0
 22  3  2  0     0  0
 23 10  2  0     0  0
 24  9  2  0     0  0
 25 27  2  0     0  0
  8 26  1  1     0  0
 27 16  1  0     0  0
 28 14  2  0     0  0
 29 18  1  0     0  0
 30  4  1  0     0  0
 31 32  1  0     0  0
 32 21  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
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 36 29  1  0     0  0
 37 29  1  0     0  0
 38 29  1  0     0  0
 39 26  2  0     0  0
 40 26  1  0     0  0
 41 32  1  0     0  0
 42 40  2  0     0  0
 43 39  1  0     0  0
 44 42  1  0     0  0
  8 11  1  0     0  0
 31 17  2  0     0  0
 44 43  2  0     0  0
 33 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.05551732784983

><pIC50 value against TTDC00082>
6.01322826573375

$$$$

          11280715022D 1   1.00000     0.00000     0

 59 63  0     1  0            999 V2000
    1.7292   -8.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0625   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -7.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -7.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -7.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -9.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417   -9.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -9.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3375   -7.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7417   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -9.6625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1625   -9.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792  -10.4875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.2208   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417  -10.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9333   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -8.7542    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.6167  -11.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750  -11.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583   -7.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0167   -9.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7958   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0167   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.5542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375  -13.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10 18  1  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 11 14  1  6     0  0
 15 10  2  0     0  0
 16  8  1  0     0  0
 17 25  1  0     0  0
  9 18  1  1     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 20  2  0     0  0
  8 24  1  1     0  0
 25 35  1  0     0  0
 26  7  2  0     0  0
 27 17  1  0     0  0
 28 17  2  0     0  0
 29 16  2  0     0  0
 30 21  2  0     0  0
 31 22  2  0     0  0
 32 21  1  0     0  0
 33 27  1  0     0  0
 34 16  1  0     0  0
 35 22  1  0     0  0
 36 24  1  0     0  0
  6 37  1  6     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 40 20  1  0     0  0
 41 23  1  0     0  0
 42 33  1  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 36  2  0     0  0
 46 36  1  0     0  0
 47 39  1  0     0  0
 48 39  2  0     0  0
 49 37  1  0     0  0
 50 49  1  0     0  0
 51 40  2  0     0  0
 52 50  1  0     0  0
 53 51  1  0     0  0
 54 46  2  0     0  0
 55 48  1  0     0  0
 56 47  2  0     0  0
 57 45  1  0     0  0
 58 55  2  0     0  0
 59 54  1  0     0  0
  4  5  1  0     0  0
 13 23  1  0     0  0
 41 53  2  0     0  0
 57 59  2  0     0  0
 58 56  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.37150889503288

><pIC50 value against TTDC00082>
6.43889861635094

$$$$

          11280715152D 1   1.00000     0.00000     0

 65 68  0     1  0            999 V2000
   -3.5250   -7.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8250  -11.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375  -11.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0917   -9.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2542   -9.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8167   -9.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5750  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8292  -10.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -9.7167    0.0000 C   0  0  2  0  0  0           0  0  0
   12.9625   -9.2000    0.0000 C   0  0  2  0  0  0           0  0  0
   13.6792   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250  -12.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417  -10.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2417  -11.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -9.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -9.2750    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.8208   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.9375   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1125   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.5167   -8.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -8.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4000  -10.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9500   -8.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7000  -10.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2458   -7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0542  -11.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042  -10.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042  -10.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3917   -9.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292  -11.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3542   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.9417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1875   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.4625  -13.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1750   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
  9 12  1  6     0  0
 13 18  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  2  1  0     0  0
 13 17  1  6     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 41  1  0     0  0
 21 11  1  0     0  0
 22  1  1  0     0  0
 23 16  2  0     0  0
 24 42  1  0     0  0
 25 44  1  0     0  0
 26  1  2  0     0  0
 27  1  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30  3  2  0     0  0
 31  4  2  0     0  0
 32  5  2  0     0  0
 14 33  1  1     0  0
 34 15  2  0     0  0
 35  1  1  0     0  0
 36 19  2  0     0  0
 37 20  2  0     0  0
 38 24  2  0     0  0
 39 25  2  0     0  0
 40 15  1  0     0  0
 41 28  1  0     0  0
 42 29  1  0     0  0
 43 22  1  0     0  0
 44 48  1  0     0  0
 45 52  2  0     0  0
 46 19  1  0     0  0
 47 33  1  0     0  0
 48 45  1  0     0  0
 49 43  1  0     0  0
 50 43  2  0     0  0
 51 49  2  0     0  0
 52 50  1  0     0  0
 53 16  1  0     0  0
 21 54  1  1     0  0
 55 23  1  0     0  0
 56 47  1  0     0  0
 57 47  2  0     0  0
 58 54  1  0     0  0
 59 58  1  0     0  0
 60 53  2  0     0  0
 61 59  1  0     0  0
 62 60  1  0     0  0
 63 57  1  0     0  0
 64 56  2  0     0  0
 65 63  2  0     0  0
 45 51  1  0     0  0
  6 23  1  0     0  0
 62 55  2  0     0  0
 65 64  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.46852108295774

><pIC50 value against TTDC00082>
8.43179827593301

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    7.6917   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -7.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -5.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1542   -5.0750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6917   -9.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1792   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1125   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4042   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.7167    0.0000 C   0  0  1  0  0  0           0  0  0
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 10  2  1  0     0  0
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 13  3  1  0     0  0
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 34  2  1  0     0  0
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 39 38  2  0     0  0
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 16 42  1  6     0  0
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  7 17  1  0     0  0
 37 39  1  0     0  0
 16 20  1  0     0  0
 19 15  1  0     0  0
 29 18  2  0     0  0
 15 27  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.56863623584101

><pIC50 value against TTDC00082>
5.50017550416042

$$$$

          11280715142D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    5.0542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.5542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1500   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8500   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  9  1  0     0  0
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  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 16  1  0     0  0
 13 37  1  0     0  0
 14  9  1  0     0  0
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 19  8  1  0     0  0
 20 19  1  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
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 29  2  2  0     0  0
 30  3  2  0     0  0
 31  5  2  0     0  0
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 39 20  1  0     0  0
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 41 23  1  0     0  0
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 43 16  2  0     0  0
 44 21  1  0     0  0
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 48 25  1  0     0  0
 49 36  1  0     0  0
 50 36  1  0     0  0
 51 36  1  0     0  0
 52 56  1  0     0  0
 53 42  2  0     0  0
 54 42  1  0     0  0
 55 47  1  0     0  0
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 57 44  2  0     0  0
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 59 54  2  0     0  0
 60 53  1  0     0  0
 61 59  1  0     0  0
 25  6  1  0     0  0
 48 58  2  0     0  0
 27 46  1  0     0  0
 60 61  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
8.34678748622466

$$$$

          11280715582D 1   1.00000     0.00000     0

 78 81  0     1  0            999 V2000
   13.4447   -2.0038    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4093   -1.9976    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0008   -2.4300    0.0000 C   0  0  2  0  0  0           0  0  0
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   12.0011   -3.1851    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.6500   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2995   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9490   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9490   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2995   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5301   -2.3608    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1216   -1.9283    0.0000 C   0  0  2  0  0  0           0  0  0
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 65 60  1  0     0  0
 64 66  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 16 15  2  0     0  0
 14 17  1  1     0  0
 67 68  1  0     0  0
 68 70  1  0     0  0
 70 69  2  0     0  0
 68 71  1  1     0  0
 17 18  1  0     0  0
 71 72  1  0     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
 72 73  1  0     0  0
 72 74  2  0     0  0
 70 55  1  0     0  0
 58 47  1  0     0  0
 50 43  1  0     0  0
 32 21  1  0     0  0
 16  2  1  0     0  0
 30 33  1  1     0  0
 33 35  1  0     0  0
 34 35  2  0     0  0
 66 75  1  0     0  0
 35 37  1  0     0  0
 75 76  2  0     0  0
 36 34  1  0     0  0
 75 77  2  0     0  0
 38 36  1  0     0  0
 75 78  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
  5  1  1  0     0  0
M  END

><pIC50 value against TTDS00043>
11.0457574905607

><pIC50 value against TTDC00082>
11.0457574905607

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
    0.3625  -25.6083    0.0000 O   0  0
   -0.4625  -25.6083    0.0000 S   0  0
   -0.0500  -26.3228    0.0000 O   0  0
   -4.7431  -22.3125    0.0000 C   0  0
   -4.7443  -23.1398    0.0000 C   0  0
   -4.0294  -23.5527    0.0000 C   0  0
   -3.3130  -23.1394    0.0000 C   0  0
   -3.3159  -22.3088    0.0000 C   0  0
   -4.0312  -21.8997    0.0000 C   0  0
   -2.5979  -23.5507    0.0000 C   0  0
   -1.8841  -23.1371    0.0000 C   0  0  1  0  0  0
   -1.1689  -23.5485    0.0000 N   0  0
   -0.4551  -23.1349    0.0000 C   0  0
    0.2600  -23.5462    0.0000 C   0  0
   -0.4564  -22.3099    0.0000 O   0  0
    0.2569  -24.3719    0.0000 C   0  0
    0.9711  -24.7832    0.0000 C   0  0
    1.6859  -24.3695    0.0000 C   0  0
    1.6820  -23.5403    0.0000 C   0  0
    0.9671  -23.1327    0.0000 C   0  0
   -0.4582  -24.7835    0.0000 N   0  0
   -1.1743  -26.0200    0.0000 C   0  0
   -1.8845  -25.6047    0.0000 C   0  0
   -2.5990  -26.0155    0.0000 C   0  0
   -2.6006  -26.8414    0.0000 C   0  0
   -1.1701  -26.8415    0.0000 C   0  0
   -1.8797  -27.2542    0.0000 C   0  0
   -1.7065  -28.0568    0.0000 N   0  0
   -0.8897  -28.1400    0.0000 S   0  0
   -0.5582  -27.3889    0.0000 N   0  0
    2.4016  -24.7800    0.0000 Cl  0  0
   -5.4577  -21.9001    0.0000 Cl  0  0
   -1.8854  -22.3121    0.0000 C   0  0
   -1.1709  -21.8954    0.0000 O   0  0
   -2.5998  -21.8977    0.0000 O   0  0
   -4.0337  -21.0747    0.0000 Cl  0  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
  4 32  1  0
  8  9  2  0
 16 17  1  0
 11 33  1  6
  9  4  1  0
 17 18  2  0
 33 34  1  0
 33 35  2  0
  9 36  1  0
M  END

><pIC50 value against TTDS00043>
6.3

><pIC50 value against TTDC00082>
7.1

$$$$

          11280715522D 1   1.00000     0.00000     0

 66 69  0     1  0            999 V2000
    7.6224   -7.9589    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3313   -7.5299    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0756   -8.7523    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0558   -7.9246    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3116   -6.7021    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0163   -6.2733    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9966   -5.4456    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7408   -6.6681    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7606   -7.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4892   -7.8904    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1742   -6.6338    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1940   -7.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5090   -8.7181    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2532   -9.9405    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2334   -9.1128    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9382   -8.6839    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6626   -9.0787    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6824   -9.9063    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9776  -10.3352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9184   -7.8562    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6438   -8.7836    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.9645  -10.0368    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5826  -11.7222    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3700   -8.8181    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6551   -9.2343    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9365   -7.9953    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9365   -8.8185    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6551  -10.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9365  -11.2989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9366  -10.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2246  -10.0622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4884  -10.4741    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4889  -11.2981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2235  -11.7108    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2037  -11.7141    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2211   -9.2349    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4931   -8.8192    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2085  -10.0603    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2085   -9.2356    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4931   -7.9962    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9227   -8.8200    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6383   -9.2365    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3565   -7.9937    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3565   -8.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0721   -9.2331    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7861   -8.8216    0.0000 C   0  0  2  0  0  0           0  0  0
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    4.7861   -7.9945    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1527   -7.4391    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4216   -6.1662    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2204   -7.5843    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2204   -6.7605    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9338   -6.3486    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  9  1  0     0  0
 12 20  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  6  1  0     0  0
 23 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 21 28  2  0     0  0
 21  1  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 12 11  2  0     0  0
 10 13  1  6     0  0
 32 41  1  0     0  0
 44 46  1  0     0  0
 49 50  1  0     0  0
 53 22  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 32 31  2  0     0  0
 30 33  1  6     0  0
 33 35  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 38 40  1  0     0  0
 41 42  1  0     0  0
 42 44  1  0     0  0
 44 43  2  0     0  0
 42 45  1  6     0  0
 46 47  1  0     0  0
 47 49  1  0     0  0
 49 48  2  0     0  0
 50 51  1  0     0  0
 51 53  1  0     0  0
 53 52  2  0     0  0
 51 54  1  1     0  0
 54 56  1  0     0  0
 55 56  2  0     0  0
 56 58  1  0     0  0
 57 55  1  0     0  0
 59 57  1  0     0  0
 58 59  2  0     0  0
 59 60  1  0     0  0
 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
 13 15  1  0     0  0
 45 64  1  0     0  0
 14 15  2  0     0  0
 64 65  1  0     0  0
 15 16  1  0     0  0
 65 66  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.82390874094432

><pIC50 value against TTDC00082>
8.01772876696043

$$$$

          11280715362D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
    1.3542   -0.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2500    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5042    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792    1.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 17  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13 11  1  0     0  0
  1 14  1  6     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 21 18  2  0     0  0
 22  2  2  0     0  0
 23  6  2  0     0  0
 24  7  2  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 19  2  0     0  0
 28 20  2  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32  1  1  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 17 35  1  1     0  0
 36 21  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 33  2  0     0  0
 40 34  1  0     0  0
 41 35  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 37  2  0     0  0
 45 49  1  0     0  0
 46 41  1  0     0  0
 47 43  2  0     0  0
 48 40  1  0     0  0
 49 48  1  0     0  0
 21  8  1  0     0  0
 36 42  2  0     0  0
 45 46  1  0     0  0
 44 47  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.82390874094432

><pIC50 value against TTDC00082>
5.60695153358322

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.6375   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8125   -0.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0250   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750    0.2708    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.4917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.3542    0.0000 C   0  0  3  0  0  0           0  0  0
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    4.1750   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  5  2  0     0  0
  3 16  1  1     0  0
 17 10  2  0     0  0
 18 12  1  0     0  0
  8 19  1  1     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 21  2  0     0  0
 23 24  1  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 23  2  0     0  0
 33 22  1  0     0  0
 34 31  1  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
  8 11  1  0     0  0
 35 39  2  0     0  0
 37 38  1  0     0  0
 22 32  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.79588001734407

><pIC50 value against TTDC00082>
6.08460016478773

$$$$

          11290712382D 1   1.00000     0.00000     0

 75 79  0     0  0            999 V2000
   11.0519   -9.4109    0.0000 C   0  0  1  0  0  0           0  0  0
   11.7669   -9.8225    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4810   -9.4092    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1960   -9.8208    0.0000 C   0  0  2  0  0  0           0  0  0
   12.4800   -8.5841    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9100   -9.4074    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1970  -10.6459    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9120  -11.0575    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9964  -11.8795    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2157  -11.3338    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8058  -12.0469    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2183  -12.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0406  -12.7539    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4486  -12.0360    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0338  -11.3296    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0509   -8.5858    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3359   -8.1741    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3349   -7.3490    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6199   -6.9374    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6261  -10.6442    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6340   -9.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3465   -9.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0591   -9.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7717   -9.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4842   -9.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1968   -9.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9094   -9.8292    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9168   -9.8667    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.4917   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3540   -9.4458    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7837   -9.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4963   -9.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2088   -9.8458    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9214   -9.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2061   -8.6291    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9215   -8.2181    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4899  -10.6876    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0648  -10.6834    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3558   -8.6207    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7855  -10.6751    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2106  -10.6709    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9261  -11.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9211   -7.3935    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6357   -6.9827    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3504   -7.3968    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3459   -8.2262    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6307   -8.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0670   -6.9868    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9246  -11.9055    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6392  -12.3164    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3537  -11.9022    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3493  -11.0728    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6342  -10.6657    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9196   -8.6082    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0609  -10.6626    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.6301   -8.1970    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3452   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1950   -8.5957    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.1975  -11.0683    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4808  -10.6605    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.3385   -9.8254    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3407  -10.6505    0.0000 O   0  0  0  0  0  0           0  0  0
 20  8  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  1 16  1  6     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  4  7  1  6     0  0
  7  8  1  0     0  0
 58 47  1  0     0  0
 39 21  1  0     0  0
 39 59  2  0     0  0
 29 30  1  0     0  0
 23 60  2  0     0  0
 29 40  1  1     0  0
 24 61  1  6     0  0
 25 26  1  0     0  0
 61 62  1  0     0  0
 40 41  1  0     0  0
 62 63  2  0     0  0
 30 31  1  0     0  0
 63 64  1  0     0  0
 30 42  2  0     0  0
 64 65  2  0     0  0
 21 22  1  0     0  0
 65 66  1  0     0  0
 32 43  1  1     0  0
 66 67  2  0     0  0
 67 62  1  0     0  0
 31 32  1  0     0  0
 26 68  2  0     0  0
 33 44  2  0     0  0
 27 69  1  1     0  0
 26 27  1  0     0  0
 69 70  1  0     0  0
 36 45  2  0     0  0
 32 33  1  0     0  0
 70 71  1  0     0  0
 70 72  2  0     0  0
 38 46  1  6     0  0
 23 24  1  0     0  0
 46 47  1  0     0  0
 33 34  1  0     0  0
 41 48  2  0     0  0
 48 49  1  0     0  0
 34 35  1  0     0  0
 49 50  2  0     0  0
 50 51  1  0     0  0
 35 36  1  0     0  0
 51 52  2  0     0  0
 52 41  1  0     0  0
 24 25  1  0     0  0
 50 53  1  0     0  0
 36 37  1  0     0  0
 47 54  2  0     0  0
 28 29  1  0     0  0
 54 55  1  0     0  0
 37 38  1  0     0  0
 55 56  2  0     0  0
 22 23  1  0     0  0
 56 57  1  0     0  0
 38 39  1  0     0  0
 57 58  2  0     0  0
  9 11  1  0     0  0
 27 73  1  0     0  0
  8  9  1  0     0  0
 73 74  1  0     0  0
 74  1  1  0     0  0
 10 20  1  0     0  0
 74 75  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.33724216831843

><pIC50 value against TTDC00082>
5

$$$$

  SciTegic01161211252D

 76 79  0  0  0  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0
    1.7125   -1.2000    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
    2.5625  -11.9917    0.0000 C   0  0
    4.1292   -4.3500    0.0000 C   0  0
    1.7125    1.2042    0.0000 N   0  0
    1.5667  -13.1167    0.0000 N   0  0
    2.5875    0.0208    0.0000 C   0  0
    6.2125    5.8333    0.0000 N   0  0
    3.6542   -2.9292    0.0000 C   0  0  2  0  0  0
    0.6208  -10.2667    0.0000 C   0  0
    8.2042    8.0750    0.0000 N   0  0
    5.6917    3.2917    0.0000 C   0  0
    6.7333    8.3792    0.0000 C   0  0  1  0  0  0
    2.0417  -14.5417    0.0000 C   0  0  2  0  0  0
    3.5125  -14.8458    0.0000 C   0  0
    0.2917   -0.7458    0.0000 C   0  0
    2.1833   -2.6250    0.0000 C   0  0
    2.0875  -10.5667    0.0000 C   0  0  2  0  0  0
    4.6500   -1.8042    0.0000 N   0  0
    3.1333   -5.4750    0.0000 N   0  0
    0.1458   -8.8417    0.0000 C   0  0
    4.1750   -0.3792    0.0000 C   0  0
    5.2167    4.7083    0.0000 C   0  0  2  0  0  0
    4.6958    2.1667    0.0000 N   0  0
   12.8958   13.7375    0.0000 O   0  0
   10.2500   14.2875    0.0000 O   0  0
    0.2917    0.7500    0.0000 C   0  0
   12.0958   12.8417    0.0000 O   0  0
   12.5208   14.8750    0.0000 O   0  0
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    6.8667    3.0500    0.0000 O   0  0
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   -1.0292   -8.5958    0.0000 O   0  0
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    7.2542   10.9292    0.0000 C   0  0
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    0.9458   -7.9458    0.0000 O   0  0
    1.5208  -17.0875    0.0000 C   0  0
    1.8042    6.7417    0.0000 S   0  0
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   11.7958    4.6792    0.0000 C   0  0
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   10.9958    3.7875    0.0000 C   0  0
    1.4292    7.8833    0.0000 C   0  0
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    6.0708   -6.0708    0.0000 C   0  0
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   -2.3167    0.7500    0.0000 C   0  0
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    3.4667  -18.8083    0.0000 C   0  0
    2.4750  -19.9333    0.0000 C   0  0
  2 19  1  0
  3 15  1  0
  4 13  1  0
  5 20  1  0
  6 11  1  0
  7  9  1  0
  8  5  1  0
  9  2  2  0
 10  3  1  0
 11 21  1  0
 12 20  1  0
 13 15  1  0
 14 25  1  0
 15 38  1  6
 16  8  1  6
 17 16  1  0
 18  2  1  0
 11 19  1  6
 20 32  1  6
 21 24  1  0
 22  6  1  0
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 25 10  1  0
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 27  1  1  0
 28  1  1  0
 29 18  1  0
 30  1  2  0
 31  1  2  0
 32 49  1  0
 33  4  1  0
 34  4  2  0
 35  3  2  0
 36  6  2  0
 37  5  2  0
 38 48  1  0
 39 16  1  0
 40 14  2  0
 41 17  2  0
 42 23  2  0
 43 24  2  0
 44 33  1  0
 45 26  1  0
 46 17  1  0
 47 28  1  0
 48 55  1  0
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 25 50  1  6
 51 23  1  0
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 53 60  1  0
 54 22  1  0
 55 58  2  0
 56 57  1  0
 57 47  2  0
 58 47  1  0
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 54 68  1  1
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 74 67  1  0
 75 66  2  0
 76 75  1  0
 56 48  2  0
 29  7  1  0
 71 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
6

$$$$

          11280715152D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
    0.2875   -7.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -5.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9500   -5.3625    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1750   -5.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8250   -7.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4125  -10.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667   -9.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4333   -6.0042    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.1333   -4.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2000   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8208   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.4750   -7.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7250   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0542   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -3.9292    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.3250   -4.8250    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.8708   -6.5542    0.0000 H   0  0  0  0  0  0           0  0  0
   -5.0375   -6.5542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 23  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  2  2  0     0  0
 25  4  2  0     0  0
 26  8  1  0     0  0
 27 18  2  0     0  0
 28 16  1  0     0  0
 29 36  1  0     0  0
 30 31  1  0     0  0
 31 26  1  0     0  0
 32 18  1  0     0  0
 33  1  1  0     0  0
 34 29  1  0     0  0
 35 37  1  0     0  0
 36 38  2  0     0  0
 37 30  2  0     0  0
 38 30  1  0     0  0
 39 13  2  0     0  0
 40 17  2  0     0  0
 41 39  1  0     0  0
 42 41  2  0     0  0
 16 43  1  6     0  0
  6 44  1  1     0  0
  7 45  1  6     0  0
 15 46  1  1     0  0
  9 17  1  0     0  0
 40 42  1  0     0  0
 16 22  1  0     0  0
 15 21  1  0     0  0
 29 35  2  0     0  0
 28 15  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.21467016498923

><pIC50 value against TTDC00082>
5.97469413473523

$$$$

  SciTegic01161211232D

 70 73  0  0  0  0            999 V2000
    2.7375   -0.2167    0.0000 S   0  0
    4.6500   -3.4417    0.0000 C   0  0
    5.0417   -3.8875    0.0000 N   0  0
    6.0250   -4.2042    0.0000 C   0  0
    4.2792   -4.5750    0.0000 C   0  0
    5.6250   -3.7625    0.0000 C   0  0  2  0  0  0
    4.0750   -3.5667    0.0000 C   0  0  2  0  0  0
    7.5792   -4.4000    0.0000 C   0  0
    6.6000   -4.0792    0.0000 N   0  0
    5.1125   -5.0542    0.0000 N   0  0
    7.9750   -4.8417    0.0000 N   0  0
    7.0000   -4.5250    0.0000 C   0  0  1  0  0  0
    4.8750   -4.5042    0.0000 C   0  0
    6.8125   -5.0875    0.0000 C   0  0
    1.7125   -2.4917    0.0000 C   0  0
    8.5542   -4.7125    0.0000 C   0  0  2  0  0  0
    3.8792   -4.1292    0.0000 C   0  0
    3.6750   -3.1250    0.0000 N   0  0
    8.9500   -5.1542    0.0000 C   0  0
    4.1625   -5.1542    0.0000 C   0  0
    0.7375   -2.1750    0.0000 N   0  0
    7.2125   -5.5250    0.0000 C   0  0
    3.0875   -3.2500    0.0000 C   0  0
    0.1625   -2.3000    0.0000 C   0  0
    2.1125   -2.9375    0.0000 N   0  0
    3.2000    0.2125    0.0000 O   0  0
    2.2667   -0.8000    0.0000 O   0  0
    4.6750   -5.4500    0.0000 C   0  0
    2.1167    0.3000    0.0000 O   0  0
    3.2250   -0.9625    0.0000 O   0  0
    1.1375   -2.6125    0.0000 C   0  0  1  0  0  0
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    5.8375   -4.7667    0.0000 O   0  0
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    1.9000   -1.9250    0.0000 O   0  0
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   -0.0250   -2.8625    0.0000 O   0  0
    2.9042   -3.8125    0.0000 O   0  0
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   -0.2375   -1.8625    0.0000 C   0  0
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   -0.0583   -1.2917    0.0000 C   0  0
    1.2875   -0.4875    0.0000 C   0  0
    1.5000   -1.4875    0.0000 C   0  0
    0.7125   -0.6125    0.0000 C   0  0
    0.9250   -1.6125    0.0000 C   0  0
    3.6417   -5.4500    0.0000 C   0  0
    6.3875   -3.0750    0.0000 C   0  0
    0.9500   -3.1792    0.0000 C   0  0
    4.6750   -6.0500    0.0000 C   0  0
    9.7167   -4.4667    0.0000 C   0  0
    9.5000   -3.4625    0.0000 C   0  0
    1.3500   -3.6250    0.0000 C   0  0
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    6.9750   -3.0750    0.0000 C   0  0
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    3.6417   -6.0500    0.0000 C   0  0
    1.4500   -4.7000    0.0000 C   0  0
    4.1625   -6.3375    0.0000 C   0  0
   10.0792   -3.3417    0.0000 C   0  0
   10.3000   -4.3417    0.0000 C   0  0
   10.4750   -3.7792    0.0000 C   0  0
  2  7  1  0
  3  2  1  0
  4  6  1  0
  5 17  1  0
  6  3  1  0
  7 18  1  0
  8 12  1  0
  9  4  1  0
 10 13  1  0
 11  8  1  0
 12  9  1  0
 13  5  2  0
 12 14  1  6
 15 31  1  0
 16 11  1  0
  7 17  1  6
 18 23  1  0
 19 16  1  0
 20  5  1  0
 21 24  1  0
 22 14  1  0
 23 42  1  0
 24 45  1  0
 25 15  1  0
 26  1  1  0
 27  1  1  0
 28 20  2  0
 29  1  2  0
 30  1  2  0
 31 21  1  0
 32  2  2  0
 33  4  2  0
  6 34  1  1
 35  8  2  0
 16 36  1  1
 37 15  2  0
 38 19  2  0
 39 22  2  0
 40 24  2  0
 41 23  2  0
 42 25  1  0
 43 19  1  0
 44 27  1  0
 45 50  1  0
 46 54  2  0
 47 22  1  0
 48 36  1  0
 49  3  1  0
 50 46  1  0
 51 44  1  0
 52 44  2  0
 53 51  2  0
 54 52  1  0
 55 20  1  0
 56 34  1  0
 31 57  1  6
 58 28  1  0
 59 48  2  0
 60 48  1  0
 61 57  1  0
 62 61  1  0
 63 56  1  0
 64 56  1  0
 65 55  2  0
 66 62  1  0
 67 65  1  0
 68 60  2  0
 69 59  1  0
 70 68  1  0
 46 53  1  0
 28 10  1  0
 58 67  2  0
 70 69  2  0
M  END

><pIC50 value against TTDS00043>
9.61978875828839

><pIC50 value against TTDC00082>
7.82390874094432

$$$$

          11280715022D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
   -0.3000   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2417   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3375   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -4.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -4.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7750   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9000   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.4208   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2875   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  4  1  0     0  0
 25 23  2  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
 30 15  1  0     0  0
 31 16  2  0     0  0
 32 19  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 46  1  0     0  0
 37 25  1  0     0  0
 38 19  1  0     0  0
 39 30  1  0     0  0
 40 17  1  0     0  0
 20 41  1  6     0  0
 42 22  1  0     0  0
 43 34  1  0     0  0
 44 34  1  0     0  0
 45 34  1  0     0  0
 46 52  1  0     0  0
 47 37  2  0     0  0
 48 37  1  0     0  0
 49 39  2  0     0  0
 50 39  1  0     0  0
 51 41  1  0     0  0
 52 51  1  0     0  0
 53 40  2  0     0  0
 54 53  1  0     0  0
 55 48  2  0     0  0
 56 49  1  0     0  0
 57 50  2  0     0  0
 58 47  1  0     0  0
 59 55  1  0     0  0
 60 57  1  0     0  0
  6 22  1  0     0  0
 42 54  2  0     0  0
 56 60  2  0     0  0
 58 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.74472749489669

><pIC50 value against TTDC00082>
7.25963731050576

$$$$

          11280715012D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    2.2792   -3.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5292   -6.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7375   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2917   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -2.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -2.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4167   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -6.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7 10  1  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 19  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 11 16  1  1     0  0
 17  1  1  0     0  0
 18 17  1  0     0  0
 19 27  2  0     0  0
 20 14  1  0     0  0
 21  8  1  0     0  0
 22 18  1  0     0  0
 23  2  1  0     0  0
 24  3  2  0     0  0
 25 14  2  0     0  0
 26 13  2  0     0  0
 27 29  1  0     0  0
 12 28  1  1     0  0
 29 20  1  0     0  0
 30 18  2  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 23  2  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 29  2  0     0  0
 37 31  1  0     0  0
 38 31  1  0     0  0
 39 31  1  0     0  0
 40 28  1  0     0  0
 41 28  2  0     0  0
 42 33  1  0     0  0
 43 41  1  0     0  0
 44 40  2  0     0  0
 45 43  2  0     0  0
 15 12  1  0     0  0
 32 21  2  0     0  0
 45 44  1  0     0  0
 19 34  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.15490195998574

><pIC50 value against TTDC00082>
6

$$$$

          11280715142D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    0.8750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3750   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2208   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4625   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4750   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -3.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -3.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 23  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
 14 21  1  0     0  0
 15 14  1  0     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22 13  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 20  2  0     0  0
 26  4  1  0     0  0
 27  4  2  0     0  0
 28  3  2  0     0  0
 29  2  2  0     0  0
 30  5  2  0     0  0
 31 17  1  0     0  0
 32 12  2  0     0  0
 33 19  2  0     0  0
 34 22  2  0     0  0
 35 26  1  0     0  0
 36 49  1  0     0  0
 37 19  1  0     0  0
 38 24  1  0     0  0
 39 22  1  0     0  0
 40 31  1  0     0  0
 41 18  2  0     0  0
 42 20  1  0     0  0
 43 24  2  0     0  0
 23 44  1  6     0  0
 45 25  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 35  1  0     0  0
 49 55  1  0     0  0
 50 38  1  0     0  0
 51 38  1  0     0  0
 52 40  1  0     0  0
 53 40  2  0     0  0
 54 44  1  0     0  0
 55 54  1  0     0  0
 56 41  1  0     0  0
 57 42  2  0     0  0
 58 56  2  0     0  0
 59 57  1  0     0  0
 60 53  1  0     0  0
 61 52  2  0     0  0
 62 60  2  0     0  0
  6 25  1  0     0  0
 59 45  2  0     0  0
 58 43  1  0     0  0
 62 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.24412514432751

><pIC50 value against TTDC00082>
7.63827216398241

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
    0.5875   -0.7667    0.0000 O   0  0
   -0.2375   -0.7667    0.0000 S   0  0
    0.1750   -1.4811    0.0000 O   0  0
   -4.5181    2.5292    0.0000 C   0  0
   -4.5193    1.7018    0.0000 C   0  0
   -3.8044    1.2890    0.0000 C   0  0
   -3.0880    1.7023    0.0000 C   0  0
   -3.0909    2.5328    0.0000 C   0  0
   -3.8062    2.9420    0.0000 C   0  0
   -2.3729    1.2909    0.0000 C   0  0
   -1.6591    1.7046    0.0000 C   0  0
   -0.9439    1.2932    0.0000 N   0  0
   -0.2301    1.7068    0.0000 C   0  0
    0.4850    1.2954    0.0000 C   0  0
   -0.2314    2.5318    0.0000 O   0  0
    0.4819    0.4698    0.0000 C   0  0
    1.1961    0.0585    0.0000 C   0  0
    1.9109    0.4721    0.0000 C   0  0
    1.9070    1.3014    0.0000 C   0  0
    1.1921    1.7090    0.0000 C   0  0
   -0.2332    0.0582    0.0000 N   0  0
   -0.9493   -1.1783    0.0000 C   0  0
   -1.6595   -0.7630    0.0000 C   0  0
   -2.3740   -1.1739    0.0000 C   0  0
   -2.3756   -1.9997    0.0000 C   0  0
   -0.9451   -1.9998    0.0000 C   0  0
   -1.6547   -2.4126    0.0000 C   0  0
   -1.4815   -3.2151    0.0000 N   0  0
   -0.6647   -3.2983    0.0000 S   0  0
   -0.3332   -2.5472    0.0000 N   0  0
    2.6266    0.0617    0.0000 Cl  0  0
   -5.2327    2.9415    0.0000 Cl  0  0
   -2.3716    0.4659    0.0000 C   0  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
  4 32  1  0
  8  9  2  0
 10 33  1  0
M  END

><pIC50 value against TTDS00043>
6.4

><pIC50 value against TTDC00082>
7

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.7917   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2000   -4.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -6.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2125   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 19  2  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  4  1  0     0  0
 22 13  1  0     0  0
 23  6  2  0     0  0
 24  7  2  0     0  0
 25  9  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 13  2  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 30  2  0     0  0
 33 31  2  0     0  0
  4  7  1  0     0  0
 29 33  1  0     0  0
 32 24  1  0     0  0
 15 20  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.63827216398241

><pIC50 value against TTDC00082>
5.63827216398241

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.3000   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2417   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3375   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -4.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
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  6 21  1  0     0  0
 48 58  2  0     0  0
 42 36  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.15490195998574

><pIC50 value against TTDC00082>
6.38721614328026

$$$$

          11280715582D 1   1.00000     0.00000     0

 78 82  0     1  0            999 V2000
    6.7417  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667  -18.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9000  -18.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625  -16.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292  -18.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0375  -18.8542    0.0000 C   0  0  0  0  0  0           0  0  0
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 13  6  1  0     0  0
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 18 31  1  0     0  0
 19  7  1  0     0  0
 27 20  1  1     0  0
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 34  3  2  0     0  0
 35  7  2  0     0  0
 36  6  2  0     0  0
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 60 50  1  0     0  0
 16 61  1  6     0  0
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 66 54  2  0     0  0
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 10 32  1  0     0  0
 72 63  2  0     0  0
 77 73  1  0     0  0
 78 74  2  0     0  0
 50 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.10237290870956

><pIC50 value against TTDC00082>
5.49485002168009

$$$$

          11280715172D 1   1.00000     0.00000     0

 58 61  0     1  0            999 V2000
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    9.2167  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
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  7  8  1  0     0  0
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  4 11  1  1     0  0
 12 22  1  0     0  0
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 14 35  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
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 18 14  1  0     0  0
 19  3  1  0     0  0
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 21 11  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29 14  2  0     0  0
 30 13  2  0     0  0
 31 16  2  0     0  0
 32 21  2  0     0  0
 33 23  1  0     0  0
 34 13  1  0     0  0
 35 46  1  0     0  0
 36 16  1  0     0  0
 37 21  1  0     0  0
 38 26  1  0     0  0
 39  2  1  0     0  0
 40 19  1  0     0  0
 41 23  2  0     0  0
 22 42  1  6     0  0
 43 24  1  0     0  0
 44 33  1  0     0  0
 45 33  2  0     0  0
 46 51  1  0     0  0
 47 34  1  0     0  0
 48 38  2  0     0  0
 49 38  1  0     0  0
 50 42  1  0     0  0
 51 50  1  0     0  0
 52 40  2  0     0  0
 53 41  1  0     0  0
 54 52  1  0     0  0
 55 53  2  0     0  0
 56 49  2  0     0  0
 57 48  1  0     0  0
 58 56  1  0     0  0
 58 57  2  0     0  0
 24  9  1  0     0  0
 43 54  2  0     0  0
 45 55  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.31875876262441

><pIC50 value against TTDC00082>
8.22914798835786

$$$$

          11280715142D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
    5.8792   -5.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6417   -3.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4167   -3.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1792   -8.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -5.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6625   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4667   -2.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3917   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8500   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.6625   -8.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.8667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.0167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2667   -2.9125    0.0000 H   0  0  0  0  0  0           0  0  0
    2.7292   -4.6417    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5542   -4.6417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5 13  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 26  1  0     0  0
 16 15  1  0     0  0
 17 23  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  3  2  0     0  0
 25  4  2  0     0  0
 26 14  1  0     0  0
 27 16  2  0     0  0
 28 14  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 28  1  0     0  0
 32  1  1  0     0  0
 33 31  1  0     0  0
 34 12  2  0     0  0
 35 19  2  0     0  0
 36 33  2  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 38  2  0     0  0
 40 37  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 18 43  1  6     0  0
  6 44  1  1     0  0
  7 45  1  6     0  0
 17 46  1  1     0  0
  8 19  1  0     0  0
 39 35  1  0     0  0
 18 22  1  0     0  0
 17 21  1  0     0  0
 29 18  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.44369749923271

><pIC50 value against TTDC00082>
5.8784401558125

$$$$

          11280715022D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    3.8167   -8.7542    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -9.0375    0.0000 O   0  5  0  0  0  0           0  0  0
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   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 10  1  0     0  0
  4 12  1  0     0  0
  5 15  1  0     0  0
  6 22  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12 22  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  2  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21  1  1  0     0  0
 22 49  1  6     0  0
 23 25  1  0     0  0
 24 18  2  0     0  0
 25 29  2  0     0  0
 26  1  1  0     0  0
 27  1  2  0     0  0
 28  5  1  0     0  0
 29 43  1  0     0  0
 30  5  2  0     0  0
 31  3  2  0     0  0
 32  4  2  0     0  0
 33  6  2  0     0  0
 34 16  1  0     0  0
 35 17  2  0     0  0
 36 20  2  0     0  0
 37 23  2  0     0  0
 38 28  1  0     0  0
 39 21  1  0     0  0
 40 21  2  0     0  0
 41 17  1  0     0  0
 42 23  1  0     0  0
 43 46  2  0     0  0
 44 20  1  0     0  0
 45 39  2  0     0  0
 46 40  1  0     0  0
 47 34  1  0     0  0
 48 18  1  0     0  0
 49 57  1  0     0  0
 50 24  1  0     0  0
 51 38  1  0     0  0
 52 38  1  0     0  0
 53 38  1  0     0  0
 54 42  1  0     0  0
 55 47  1  0     0  0
 56 47  2  0     0  0
 57 58  1  0     0  0
 58 54  1  0     0  0
 59 48  2  0     0  0
 60 59  1  0     0  0
 61 56  1  0     0  0
 62 55  2  0     0  0
 63 61  2  0     0  0
 45 43  1  0     0  0
  7 24  1  0     0  0
 50 60  2  0     0  0
 62 63  1  0     0  0
M  CHG  2   1   1  26  -1
M  END

><pIC50 value against TTDS00043>
5.35654732351381

><pIC50 value against TTDC00082>
7.24412514432751

$$$$

          11280715572D 1   1.00000     0.00000     0

 82 85  0     1  0            999 V2000
    2.4417   -5.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6042   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7542   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3250   -1.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1250   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
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   -2.6458   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.0292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.0833   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  8  1  0     0  0
 11 22  1  0     0  0
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 75 72  1  0     0  0
 76 65  2  0     0  0
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 78 75  1  0     0  0
 79 76  1  0     0  0
 80 71  2  0     0  0
 81 70  1  0     0  0
 82 80  1  0     0  0
 60 56  2  0     0  0
 36  9  1  0     0  0
 69 79  2  0     0  0
 81 82  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.30102999566398

><pIC50 value against TTDC00082>
10

$$$$

          11280715022D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  9  1  0     0  0
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  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
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 18  1  1  0     0  0
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 28  3  2  0     0  0
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 30  5  2  0     0  0
 31 26  1  0     0  0
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 48 31  1  0     0  0
 20 49  1  6     0  0
 50 22  1  0     0  0
 51 36  1  0     0  0
 52 36  1  0     0  0
 53 36  1  0     0  0
 54 58  1  0     0  0
 55 45  1  0     0  0
 56 45  2  0     0  0
 57 49  1  0     0  0
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 60 59  1  0     0  0
 61 56  1  0     0  0
 62 55  2  0     0  0
 63 61  2  0     0  0
  6 22  1  0     0  0
 50 60  2  0     0  0
 37 26  1  0     0  0
 62 63  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.67778070526608

><pIC50 value against TTDC00082>
6.92081875395237

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   13.2319   -6.0375    0.0000 C   0  0
   13.2307   -6.8648    0.0000 C   0  0
   13.9456   -7.2777    0.0000 C   0  0
   14.6620   -6.8644    0.0000 C   0  0
   14.6591   -6.0338    0.0000 C   0  0
   13.9438   -5.6247    0.0000 C   0  0
   15.3771   -7.2757    0.0000 C   0  0
   16.0909   -6.8621    0.0000 C   0  0  2  0  0  0
   16.8061   -7.2735    0.0000 N   0  0
   16.0896   -6.0371    0.0000 C   0  0
   17.5199   -6.8599    0.0000 C   0  0
   18.2350   -7.2712    0.0000 C   0  0
   17.5186   -6.0349    0.0000 O   0  0
   18.2319   -8.0969    0.0000 C   0  0
   18.9461   -8.5082    0.0000 C   0  0
   19.6609   -8.0945    0.0000 C   0  0
   19.6570   -7.2653    0.0000 C   0  0
   18.9421   -6.8577    0.0000 C   0  0
   16.8041   -5.6204    0.0000 O   0  0
   15.3752   -5.6227    0.0000 O   0  0
   17.5168   -8.5085    0.0000 N   0  0
   17.5157   -9.3335    0.0000 S   0  0
   16.8007   -9.7450    0.0000 C   0  0
   16.0905   -9.3297    0.0000 C   0  0
   15.3760   -9.7405    0.0000 C   0  0
   15.3744  -10.5664    0.0000 C   0  0
   18.2250   -8.9167    0.0000 O   0  0
   17.7250  -10.1292    0.0000 O   0  0
   12.5173   -5.6251    0.0000 F   0  0
   13.9413   -4.7997    0.0000 Br  0  0
   20.3766   -8.5050    0.0000 Cl  0  0
   16.8106  -10.5675    0.0000 C   0  0
   16.0953  -10.9792    0.0000 C   0  0
   16.0942  -11.8000    0.0000 N   0  0
   16.8067  -12.2153    0.0000 C   0  0
   17.5220  -11.8036    0.0000 C   0  0
   17.5248  -10.9766    0.0000 N   0  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 33  1  0
 32 23  1  0
 11 13  2  0
 22 27  2  0
  1  2  2  0
 22 28  2  0
 12 14  2  0
  1 29  1  0
  4  7  1  0
  6 30  1  0
 14 15  1  0
 16 31  1  0
 32 33  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END

><pIC50 value against TTDS00043>
8

><pIC50 value against TTDC00082>
6.4

$$$$

          11280715162D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0083   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5958   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
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   12.4750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5333   -3.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1208   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2958    4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
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   12.9500   -6.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8250    5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.0542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6458    5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.2083   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4208   -6.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3333   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8500    0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1208    7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -6.3833    0.0000 C   0  0  3  0  0  0           0  0  0
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   -3.5833    6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8292   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8292  -10.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
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  9  7  1  1     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
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 15 14  1  0     0  0
 16  8  1  1     0  0
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 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
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 23 17  1  0     0  0
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 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
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 31 12  2  0     0  0
 32 18  2  0     0  0
 33 21  2  0     0  0
 34 23  1  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 19  2  0     0  0
 41 23  2  0     0  0
 22 42  1  1     0  0
 43 24  2  0     0  0
 44 34  1  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 34  2  0     0  0
 49 53  1  0     0  0
 50 39  1  0     0  0
 51 39  2  0     0  0
 52 42  1  0     0  0
 53 52  1  0     0  0
 54 40  1  0     0  0
 55 41  1  0     0  0
 56 43  1  0     0  0
 57 48  1  0     0  0
 58 51  1  0     0  0
 59 50  2  0     0  0
 60 59  1  0     0  0
 24  6  1  0     0  0
 54 56  2  0     0  0
 60 58  2  0     0  0
 55 57  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.85387196432176

><pIC50 value against TTDC00082>
8.42021640338319

$$$$

          11280715012D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    0.1292   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3583   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125   -1.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1625   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1500   -3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1208   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.0583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.5292    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7833   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    2.3583    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  8  2  0     0  0
  5  2  2  0     0  0
  6 17  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
  9 14  1  1     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17 25  2  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 10 22  1  1     0  0
 23  3  2  0     0  0
 24 12  2  0     0  0
 25 26  1  0     0  0
 26 18  1  0     0  0
 27 16  2  0     0  0
 28 20  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 21  2  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 26  2  0     0  0
 39 28  1  0     0  0
 40 28  1  0     0  0
 41 28  1  0     0  0
 42 32  1  0     0  0
 43 35  1  0     0  0
 10 13  1  0     0  0
 31 19  2  0     0  0
 35 34  2  0     0  0
 36 17  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.04575749056067

><pIC50 value against TTDC00082>
6.22184874961636

$$$$

          11280715012D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
   -0.6583   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -4.6625    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1083   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1750   -4.6625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6958   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.0167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4625   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.9625    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0083   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.6583   -5.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2583   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9125   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.8083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -8.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 23  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 16  1  0     0  0
  9 13  1  1     0  0
 14 20  1  1     0  0
 15 14  1  0     0  0
 16 35  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 11  1  0     0  0
 24 19  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 17 30  1  6     0  0
 31 16  2  0     0  0
 32 18  2  0     0  0
 33 22  2  0     0  0
 34 25  1  0     0  0
 35 50  1  0     0  0
 36 21  1  0     0  0
 37 18  1  0     0  0
 38 22  1  0     0  0
 39 30  1  0     0  0
 40 12  2  0     0  0
 41 21  2  0     0  0
 42 19  1  0     0  0
 43 40  1  0     0  0
 23 44  1  6     0  0
 45 24  1  0     0  0
 46 43  2  0     0  0
 47 34  1  0     0  0
 48 34  1  0     0  0
 49 34  1  0     0  0
 50 55  1  0     0  0
 51 36  2  0     0  0
 52 39  1  0     0  0
 53 39  2  0     0  0
 54 44  1  0     0  0
 55 54  1  0     0  0
 56 41  1  0     0  0
 57 42  2  0     0  0
 58 57  1  0     0  0
 59 56  2  0     0  0
 60 53  1  0     0  0
 61 52  2  0     0  0
 62 60  2  0     0  0
  6 24  1  0     0  0
 45 58  2  0     0  0
 36 46  1  0     0  0
 51 59  1  0     0  0
 61 62  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.36653154442041

><pIC50 value against TTDC00082>
7.24412514432751

$$$$

  SciTegic01161211212D

112119  0  0  0  0            999 V2000
   -6.1126   -0.0685    0.0000 C   0  0
   -6.8331   -0.4845    0.0000 C   0  0
   -6.8213   -1.3077    0.0000 C   0  0
   -6.1047   -1.7161    0.0000 C   0  0
   -5.3901   -1.2952    0.0000 C   0  0
   -5.3984   -0.4732    0.0000 C   0  0
   -7.5362   -1.7232    0.0000 O   0  0
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   -6.1221    0.7578    0.0000 C   0  0
   -4.6895   -0.0553    0.0000 C   0  0
   -3.9732   -0.4605    0.0000 C   0  0  1  0  0  0
   -3.2624   -0.0416    0.0000 C   0  0
   -3.2608    0.7849    0.0000 O   0  0
   -1.8273   -0.0385    0.0000 C   0  0  2  0  0  0
   -1.1138   -1.2773    0.0000 O   0  0
   -1.8273    0.7867    0.0000 C   0  0
   -1.1138   -0.4537    0.0000 C   0  0
    0.3129   -0.4541    0.0000 C   0  0
    1.0283    0.7873    0.0000 O   0  0
    1.0283   -0.0377    0.0000 C   0  0
    2.4552   -0.0420    0.0000 C   0  0  2  0  0  0
    3.1669   -1.2806    0.0000 O   0  0
    3.1669   -0.4562    0.0000 C   0  0
    2.4552    0.7834    0.0000 C   0  0
    3.1679    2.0233    0.0000 C   0  0
    3.1668    1.1936    0.0000 C   0  0
    3.8843    0.7862    0.0000 C   0  0
    4.5975    1.1989    0.0000 C   0  0
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    4.5969   -0.4653    0.0000 C   0  0  2  0  0  0
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  6  1  1  0
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 11 12  1  0
  3  7  1  0
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 17 15  2  0
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 91 18  1  0
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 41 99  1  0
 94 35  1  0
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 49100  1  0
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 95 39  1  0
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 55102  1  0
 92 21  1  0
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103 70  1  0
 67103  1  0
 96 46  1  0
 52 96  1  0
 74104  1  0
105 76  1  0
 72105  1  0
  5  8  1  0
 11106  1  1
  1  9  1  0
  4  5  1  0
107108  1  0
  6 10  1  0
108109  2  0
  2  3  1  0
109110  1  0
 10 11  1  0
110111  2  0
  5  6  2  0
111112  1  0
112107  2  0
M  END

><pIC50 value against TTDS00043>
6.95860731484177

><pIC50 value against TTDC00082>
7.74472749489669

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.7292   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
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  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
 20 25  2  0     0  0
 21  3  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24  5  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 16  1  0     0  0
 31 16  2  0     0  0
 32 20  1  0     0  0
 33 21  2  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 35  2  0     0  0
  8  6  1  0     0  0
 34 24  2  0     0  0
 36 37  1  0     0  0
 20 26  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.45593195564972

><pIC50 value against TTDC00082>
5.94195376960472

$$$$

          11280715202D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    7.7417   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4542   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -8.2750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -9.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -9.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -9.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -8.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917  -10.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -10.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625  -11.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -11.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625  -12.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
 12 13  1  0     0  0
 13  4  2  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17  7  1  0     0  0
 18  2  1  0     0  0
 19  7  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
 24 15  1  0     0  0
 25 28  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29 16  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 24  2  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  8 12  2  0     0  0
 25 23  2  0     0  0
 10 16  1  0     0  0
 29 39  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.3767507096021

><pIC50 value against TTDC00082>
7.67778070526608

$$$$

          11280716012D 1   1.00000     0.00000     0

 89 94  0     1  0            999 V2000
   13.2579   -3.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9728   -3.5847    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6856   -3.1702    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6867   -2.3488    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9727   -1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2611   -2.3529    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5377   -2.3469    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2531   -1.9317    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9682   -3.1710    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9682   -2.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2531   -1.1080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5368    0.1326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5377   -0.6927    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8211   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1094   -0.6959    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1075    0.1297    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8199    0.5451    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6836   -1.9317    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4009   -2.3469    0.0000 C   0  0  2  0  0  0           0  0  0
    9.6836   -3.5820    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4009   -3.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1121   -1.9317    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1121   -1.1080    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8273   -0.6927    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4009   -0.6927    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1121   -3.5820    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1121   -4.4102    0.0000 C   0  0  2  0  0  0           0  0  0
    9.6836   -4.4102    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4009   -4.8212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8273   -4.8212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8273   -5.6492    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4009   -5.6492    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6836   -6.0601    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4009   -7.2993    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6836   -6.8884    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  9  2  0     0  0
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 76 77  2  0     0  0
 77 78  1  0     0  0
 78 79  2  0     0  0
 79 74  1  0     0  0
 78 80  1  0     0  0
 49  7  1  0     0  0
 39 82  1  0     0  0
 82 83  2  0     0  0
 26 84  1  0     0  0
  7 85  1  0     0  0
 82 86  1  0     0  0
 84 87  1  0     0  0
 84 88  2  0     0  0
 87  1  1  0     0  0
  2 89  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.76955107862173

><pIC50 value against TTDC00082>
6

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    5.4042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2625   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -4.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8750   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.7792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.4042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
  5 20  1  6     0  0
 21 27  1  0     0  0
 22 20  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 19  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 17 10  1  0     0  0
 35 37  2  0     0  0
 19 28  2  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.95860731484178

><pIC50 value against TTDC00082>
5.74472749489669

$$$$

          11280715172D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    5.5042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -5.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167   -5.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -5.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3542   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1000   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  2  5  1  6     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  3  1  0     0  0
 13 20  1  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 27  2  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 26  1  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
 21 13  1  0     0  0
 30 24  2  0     0  0
 35 38  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.38721614328026

><pIC50 value against TTDC00082>
5.88605664769316

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.7667   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -6.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0625   -5.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -5.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9500   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  6     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  7  2  0     0  0
  6 18  1  6     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 27  1  0     0  0
 35 25  1  0     0  0
 36 32  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  8  6  1  0     0  0
 24 13  2  0     0  0
 36 38  1  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.44733178388781

><pIC50 value against TTDC00082>
6.44009337496389

$$$$

          11280715182D 1   1.00000     0.00000     0

 67 73  0     1  0            999 V2000
    9.5667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8125   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -6.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6875   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -7.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6417   -6.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9542   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6000   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0250   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792   -7.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6667   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4417   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3125   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1917   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2417   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 24  1  0     0  0
  4  1  1  0     0  0
  5 19  1  0     0  0
  6  2  1  0     0  0
  7 16  1  0     0  0
  8 23  1  0     0  0
  9 10  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  3  2  0     0  0
  4 15  1  1     0  0
 16 26  1  0     0  0
 17 45  1  0     0  0
 18  7  1  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21 17  1  0     0  0
 22  3  1  0     0  0
 23  5  1  0     0  0
 18 24  1  1     0  0
 25 15  1  0     0  0
 26  9  1  0     0  0
 27 32  1  0     0  0
 28 34  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 11  1  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 12  1  0     0  0
 35  1  2  0     0  0
  6 36  1  6     0  0
 37  5  2  0     0  0
 38  7  2  0     0  0
 39  9  2  0     0  0
 40 17  2  0     0  0
 41 20  2  0     0  0
 42 25  2  0     0  0
 43 29  1  0     0  0
 44 28  1  0     0  0
 45 56  1  0     0  0
 46 20  1  0     0  0
 47 25  1  0     0  0
 48 36  1  0     0  0
 49  2  1  0     0  0
 50 22  1  0     0  0
 51 29  2  0     0  0
 26 52  1  6     0  0
 53 30  1  0     0  0
 54 43  1  0     0  0
 55 43  2  0     0  0
 56 60  1  0     0  0
 57 48  1  0     0  0
 58 48  2  0     0  0
 59 52  1  0     0  0
 60 59  1  0     0  0
 61 50  2  0     0  0
 62 51  1  0     0  0
 63 61  1  0     0  0
 64 62  2  0     0  0
 65 58  1  0     0  0
 66 57  2  0     0  0
 67 65  2  0     0  0
 66 67  1  0     0  0
 30 13  1  0     0  0
 53 63  2  0     0  0
 27 33  1  0     0  0
 28 31  1  0     0  0
 55 64  1  0     0  0
 44 27  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.13076828026902

><pIC50 value against TTDC00082>
7.95860731484177

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    5.4167   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -4.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1292   -4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8792   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -3.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2750   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  2  9  1  6     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  4  2  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 25  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 24  1  0     0  0
  9 29  1  1     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 26  2  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 35  2  0     0  0
 38 34  2  0     0  0
 18 12  1  0     0  0
 36 37  1  0     0  0
 28 22  2  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.35654732351381

><pIC50 value against TTDC00082>
5.88605664769316

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
    2.6694  -14.5541    0.0000 C   0  0
    2.6682  -15.3815    0.0000 C   0  0
    3.3831  -15.7944    0.0000 C   0  0
    4.0995  -15.3810    0.0000 C   0  0
    4.0966  -14.5505    0.0000 C   0  0
    3.3813  -14.1414    0.0000 C   0  0
    4.8146  -15.7924    0.0000 C   0  0
    5.5284  -15.3788    0.0000 C   0  0  2  0  0  0
    6.2436  -15.7902    0.0000 N   0  0
    5.5271  -14.5538    0.0000 C   0  0
    6.9574  -15.3765    0.0000 C   0  0
    7.6725  -15.7879    0.0000 C   0  0
    6.9561  -14.5515    0.0000 O   0  0
    7.6694  -16.6136    0.0000 C   0  0
    8.3836  -17.0249    0.0000 C   0  0
    9.0984  -16.6112    0.0000 C   0  0
    9.0945  -15.7819    0.0000 C   0  0
    8.3796  -15.3744    0.0000 C   0  0
    6.2416  -14.1371    0.0000 O   0  0
    4.8127  -14.1393    0.0000 O   0  0
    6.9543  -17.0251    0.0000 N   0  0
    6.9532  -17.8501    0.0000 S   0  0
    6.2382  -18.2617    0.0000 C   0  0
    5.5280  -17.8463    0.0000 C   0  0
    4.8135  -18.2572    0.0000 C   0  0
    4.8119  -19.0831    0.0000 C   0  0
    7.6625  -17.4333    0.0000 O   0  0
    7.1625  -18.6458    0.0000 O   0  0
    1.9548  -14.1418    0.0000 F   0  0
    3.3788  -13.3164    0.0000 Br  0  0
    9.8141  -17.0216    0.0000 Br  0  0
    6.2481  -19.0842    0.0000 C   0  0
    5.5328  -19.4959    0.0000 C   0  0
    5.5317  -20.3167    0.0000 N   0  0
    6.2442  -20.7319    0.0000 C   0  0
    6.9595  -20.3202    0.0000 C   0  0
    6.9623  -19.4932    0.0000 N   0  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 33  1  0
 32 23  1  0
 11 13  2  0
 22 27  2  0
  1  2  2  0
 22 28  2  0
 12 14  2  0
  1 29  1  0
  4  7  1  0
  6 30  1  0
 14 15  1  0
 16 31  1  0
 32 33  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END

><pIC50 value against TTDS00043>
8.3

><pIC50 value against TTDC00082>
6.5

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    5.1558   -6.8973    0.0000 N   0  0
    4.3538   -7.0863    0.0000 C   0  0
    5.5052   -6.1525    0.0000 C   0  0  1  0  0  0
    4.3366   -5.2303    0.0000 N   0  0
    5.1443   -5.4135    0.0000 C   0  0
    3.7007   -6.5822    0.0000 C   0  0
    6.7426   -6.8572    0.0000 C   0  0
    3.7007   -5.7459    0.0000 C   0  0
    6.3302   -6.1411    0.0000 N   0  0
    4.3480   -7.9113    0.0000 C   0  0
    7.5676   -6.8457    0.0000 C   0  0
    5.6541   -4.7663    0.0000 O   0  0
    7.9800   -6.1354    0.0000 C   0  0
    5.0526   -8.3237    0.0000 C   0  0
    6.3416   -7.5676    0.0000 O   0  0
    4.1590   -4.4340    0.0000 C   0  0
    7.5618   -5.4193    0.0000 Br  0  0
    5.7630   -7.9227    0.0000 F   0  0
    2.9789   -6.9946    0.0000 C   0  0
    2.9789   -5.3334    0.0000 C   0  0
    7.9914   -7.5618    0.0000 C   0  0
    3.6262   -8.3180    0.0000 C   0  0
    8.7992   -6.1239    0.0000 C   0  0
    5.0412   -9.1486    0.0000 C   0  0
    2.2743   -6.5822    0.0000 C   0  0
    8.8163   -7.5504    0.0000 C   0  0
    3.6148   -9.1429    0.0000 C   0  0
    2.2743   -5.7573    0.0000 C   0  0
    9.2174   -6.8400    0.0000 C   0  0
    4.3308   -9.5611    0.0000 C   0  0
    5.9816   -5.4789    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  9  1  0
  8  6  1  0
  3  9  1  1
 10  2  1  0
 11  7  1  0
 12  5  2  0
 13 11  1  0
 14 10  1  0
 15  7  2  0
 16  4  1  0
 17 13  1  0
 18 14  1  0
 19  6  2  0
 20  8  2  0
 21 11  2  0
 22 10  2  0
 23 13  2  0
 24 14  2  0
 25 19  1  0
 26 21  1  0
 27 22  1  0
 28 25  2  0
 29 26  2  0
 30 27  2  0
  4  8  1  0
 30 24  1  0
 28 20  1  0
 29 23  1  0
  3 31  1  6
M  END

><pIC50 value against TTDS00043>
5.23657200643706

><pIC50 value against TTDC00082>
5.22914798835786

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.4792   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0875   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2417   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4417   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -8.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -5.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5375   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25 26  2  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 16  2  0     0  0
 32 25  1  0     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 35  2  0     0  0
  8  6  1  0     0  0
 34 24  2  0     0  0
 36 37  1  0     0  0
 32 21  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.36653154442041

><pIC50 value against TTDC00082>
6.84163750790475

$$$$

  CDK    9/16/09,10:4

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.4016    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -0.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    2.0664    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 11 20  1  6  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  7 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  5  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  ISO  1  30 125
M  END

><pIC50 value against TTDS00043>
6.27

><pIC50 value against TTDC00082>
8.43

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.4792   -6.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5667   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -8.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0292   -6.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -8.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3417   -7.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -5.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -5.6750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5292   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -9.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
  4 11  1  1     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17  9  2  0     0  0
  8 18  1  1     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 24  7  1  0     0  0
 25 12  1  0     0  0
 26 30  2  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 19  1  0     0  0
 31 18  2  0     0  0
 32 18  1  0     0  0
 33 26  1  0     0  0
 34 35  1  0     0  0
 35 23  2  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 10  8  1  0     0  0
 34 24  2  0     0  0
 38 37  2  0     0  0
 33 21  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.82390874094432

><pIC50 value against TTDC00082>
8.3767507096021

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    8.1696   -7.5623    0.0000 N   0  0
    7.3618   -7.7514    0.0000 C   0  0
    8.5134   -6.8119    0.0000 C   0  0  1  0  0  0
    7.3561   -5.8952    0.0000 N   0  0
    8.1525   -6.0728    0.0000 C   0  0
    6.7087   -7.2415    0.0000 C   0  0
    6.7087   -6.4108    0.0000 C   0  0
    9.3384   -6.8061    0.0000 N   0  0
    7.3618   -8.5764    0.0000 C   0  0
    9.7623   -7.5165    0.0000 C   0  0
   10.5872   -7.5108    0.0000 C   0  0
    8.6681   -5.4197    0.0000 O   0  0
    8.0665   -8.9888    0.0000 C   0  0
    9.3555   -8.2326    0.0000 O   0  0
   11.0055   -8.2212    0.0000 C   0  0
   10.9883   -6.7947    0.0000 C   0  0
    7.1728   -5.0932    0.0000 C   0  0
   12.2372   -7.4993    0.0000 C   0  0
    8.7826   -8.5821    0.0000 F   0  0
    5.9983   -7.6540    0.0000 C   0  0
   11.8133   -6.7775    0.0000 C   0  0
   11.8305   -8.2154    0.0000 C   0  0
   13.0622   -7.4993    0.0000 Br  0  0
    5.9983   -5.9983    0.0000 C   0  0
    6.6400   -8.9774    0.0000 C   0  0
    8.0607   -9.8024    0.0000 C   0  0
    5.2822   -7.2415    0.0000 C   0  0
    6.6342   -9.8024    0.0000 C   0  0
    5.2822   -6.4166    0.0000 C   0  0
    7.3447  -10.2149    0.0000 C   0  0
    8.9958   -6.1426    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  3  8  1  1
  9  2  1  0
 10  8  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 10  2  0
 15 11  2  0
 16 11  1  0
 17  4  1  0
 18 21  1  0
 19 13  1  0
 20  6  2  0
 21 16  2  0
 22 15  1  0
 23 18  1  0
 24  7  2  0
 25  9  2  0
 26 13  2  0
 27 20  1  0
 28 25  1  0
 29 27  2  0
 30 28  2  0
  4  7  1  0
 30 26  1  0
 29 24  1  0
 18 22  2  0
  3 31  1  6
M  END

><pIC50 value against TTDS00043>
6.16749108729376

><pIC50 value against TTDC00082>
5.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 69 72  0     1  0            999 V2000
   -3.4958   -7.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8542  -11.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -11.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1292   -9.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2875   -9.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8500   -9.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6042  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8667  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -9.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9667   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9917   -9.3250    0.0000 C   0  0  2  0  0  0           0  0  0
   13.7167   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -10.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -9.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2750  -11.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.7000   -9.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7875   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.7667  -12.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -9.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5500   -8.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -8.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9792   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -8.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7292  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2208   -7.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417  -10.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0917  -11.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375  -10.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4250   -9.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625  -12.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3917   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.6250   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2042   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5 25  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
  9 12  1  6     0  0
 13 19  1  0     0  0
 14 31  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  2  1  0     0  0
 13 18  1  6     0  0
 19 23  1  0     0  0
 20 27  1  0     0  0
 21 20  1  0     0  0
 22 12  1  0     0  0
 23 43  1  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26  1  1  0     0  0
 27 32  2  0     0  0
 28 17  2  0     0  0
 29  1  2  0     0  0
 30  1  2  0     0  0
 31 21  1  0     0  0
 32 45  1  0     0  0
 33  3  2  0     0  0
 34  4  2  0     0  0
 35  5  2  0     0  0
 15 36  1  1     0  0
 37 14  2  0     0  0
 38 16  2  0     0  0
 39  1  1  0     0  0
 40 20  2  0     0  0
 41 22  2  0     0  0
 42 23  2  0     0  0
 43 24  1  0     0  0
 44 16  1  0     0  0
 45 49  1  0     0  0
 46 26  1  0     0  0
 47 22  1  0     0  0
 48 36  1  0     0  0
 49 52  2  0     0  0
 50 51  1  0     0  0
 51 46  2  0     0  0
 52 46  1  0     0  0
 53 17  1  0     0  0
 25 54  1  1     0  0
 31 55  1  6     0  0
 56 28  1  0     0  0
 57 48  1  0     0  0
 58 48  2  0     0  0
 59 54  1  0     0  0
 60 55  1  0     0  0
 61 59  1  0     0  0
 62 60  1  0     0  0
 63 53  2  0     0  0
 64 62  1  0     0  0
 65 61  1  0     0  0
 66 63  1  0     0  0
 67 58  1  0     0  0
 68 57  2  0     0  0
 69 67  2  0     0  0
 45 50  2  0     0  0
  6 28  1  0     0  0
 66 56  2  0     0  0
 69 68  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.11350927482752

><pIC50 value against TTDC00082>
7.63827216398241

$$$$

  SciTegic01161211262D

 69 72  0  0  0  0            999 V2000
    3.2167   -3.7917    0.0000 S   0  0
    5.2667   -8.2292    0.0000 C   0  0
    8.6125   -8.0417    0.0000 C   0  0
    7.0375   -7.8542    0.0000 C   0  0
    5.6417   -7.0792    0.0000 C   0  0
    6.1125   -8.7167    0.0000 N   0  0
    7.6250   -7.7292    0.0000 N   0  0
    6.0417   -7.5292    0.0000 N   0  0
    9.0125   -8.4917    0.0000 N   0  0
    8.0250   -8.1667    0.0000 C   0  0  1  0  0  0
    5.8667   -8.1667    0.0000 C   0  0
    7.8375   -8.7417    0.0000 C   0  0
    5.0542   -7.2042    0.0000 C   0  0  2  0  0  0
    6.6292   -7.4042    0.0000 C   0  0  1  0  0  0
    2.6667   -6.1167    0.0000 C   0  0
    9.6000   -8.3667    0.0000 C   0  0  2  0  0  0
   10.0042   -8.8042    0.0000 C   0  0
    5.1500   -8.8042    0.0000 C   0  0
    4.8625   -7.7792    0.0000 C   0  0
    4.6500   -6.7542    0.0000 N   0  0
    1.6750   -5.7917    0.0000 N   0  0
    8.2417   -9.1917    0.0000 C   0  0
    4.0625   -6.8792    0.0000 C   0  0
    1.0875   -5.9167    0.0000 C   0  0
    3.0750   -6.5667    0.0000 N   0  0
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    3.2250   -4.3917    0.0000 O   0  0
    5.6625   -9.1167    0.0000 C   0  0
    2.6250   -3.7042    0.0000 O   0  0
    3.8167   -3.8667    0.0000 O   0  0
    2.0792   -6.2417    0.0000 C   0  0  1  0  0  0
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    8.8000   -7.4667    0.0000 O   0  0
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    6.8167   -6.8292    0.0000 C   0  0
    8.0542   -9.7667    0.0000 O   0  0
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    0.9042   -6.4792    0.0000 O   0  0
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   10.5792   -8.9667    0.0000 N   0  0
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    1.4625   -4.7667    0.0000 C   0  0
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    0.8750   -4.8917    0.0000 C   0  0
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    1.6500   -4.2042    0.0000 C   0  0
    1.8625   -5.2167    0.0000 C   0  0
    4.6250   -9.1167    0.0000 C   0  0
    7.4042   -6.7042    0.0000 C   0  0
    1.8917   -6.8167    0.0000 C   0  0
    5.6625   -9.7167    0.0000 C   0  0
   10.7792   -8.1167    0.0000 C   0  0
   10.5625   -7.0917    0.0000 C   0  0
    2.3000   -7.2542    0.0000 C   0  0
    2.1125   -7.8292    0.0000 C   0  0
    8.0000   -6.7042    0.0000 C   0  0
    7.5917   -6.1292    0.0000 C   0  0
    4.6250   -9.7167    0.0000 C   0  0
    2.4000   -8.3542    0.0000 C   0  0
    5.1500  -10.0167    0.0000 C   0  0
   11.1500   -6.9667    0.0000 C   0  0
   11.3667   -7.9917    0.0000 C   0  0
   11.5542   -7.4167    0.0000 C   0  0
  2 19  1  0
  3 10  1  0
  4 14  1  0
  5 13  1  0
  6 11  1  0
  7  4  1  0
  8  5  1  0
  9  3  1  0
 10  7  1  0
 11  2  2  0
 10 12  1  6
 13 20  1  0
 14  8  1  0
 15 31  1  0
 16  9  1  0
 17 16  1  0
 18  2  1  0
 13 19  1  6
 20 23  1  0
 21 24  1  0
 22 12  1  0
 23 42  1  0
 24 45  1  0
 25 15  1  0
 26  1  1  0
 27  1  1  0
 28 18  2  0
 29  1  2  0
 30  1  2  0
 31 21  1  0
 32  5  2  0
 33  3  2  0
 34  4  2  0
 16 35  1  1
 36 15  2  0
 37 17  2  0
 14 38  1  1
 39 22  2  0
 40 23  2  0
 41 24  2  0
 42 25  1  0
 43 17  1  0
 44 27  1  0
 45 49  1  0
 46 53  2  0
 47 22  1  0
 48 35  1  0
 49 46  1  0
 50 44  1  0
 51 44  2  0
 52 50  2  0
 53 51  1  0
 54 18  1  0
 55 38  1  0
 31 56  1  6
 57 28  1  0
 58 48  2  0
 59 48  1  0
 60 56  1  0
 61 60  1  0
 62 55  1  0
 63 55  1  0
 64 54  2  0
 65 61  1  0
 66 64  1  0
 67 59  2  0
 68 58  1  0
 69 67  1  0
 46 52  1  0
 28  6  1  0
 57 66  2  0
 69 68  2  0
M  END

><pIC50 value against TTDS00043>
8.85387196432176

><pIC50 value against TTDC00082>
8.43179827593301

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    2.1875   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0417   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6500   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0417   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 16  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
  2 11  1  6     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17  5  2  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 30  2  0     0  0
 36 29  1  0     0  0
 37 35  1  0     0  0
 22 16  1  0     0  0
 34 33  1  0     0  0
 24 31  2  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7

><pIC50 value against TTDC00082>
5.85387196432176

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.5208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -2.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0125   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8 10  1  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  6  2  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 33 25  1  0     0  0
 28 31  2  0     0  0
 33 26  2  0     0  0
 30 32  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.52287874528034

><pIC50 value against TTDC00082>
6.52287874528034

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.6625   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2667   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6250   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4875   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7167   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
 20 25  1  0     0  0
 21 20  1  0     0  0
 22  3  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27  5  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 16  2  0     0  0
 32 16  1  0     0  0
 33 22  2  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 36 32  2  0     0  0
 37 36  1  0     0  0
  8  6  1  0     0  0
 34 27  2  0     0  0
 37 35  2  0     0  0
 20 26  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.36653154442041

><pIC50 value against TTDC00082>
6.39902710431325

$$$$

          11280715152D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
   -3.3708   -7.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9792  -10.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -8.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917  -11.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2500   -8.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1125   -9.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4042   -9.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9667   -9.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7292  -10.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8167   -8.9000    0.0000 C   0  0  1  0  0  0           0  0  0
   13.1167   -8.8250    0.0000 C   0  0  2  0  0  0           0  0  0
   13.8375   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -11.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -8.9417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3917  -10.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875  -11.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9583   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -8.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6667   -8.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1042   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8542  -10.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8042   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2125  -10.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542  -10.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625  -10.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5417   -8.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -9.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792  -11.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5125   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -12.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -7.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5250   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542  -12.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0917   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3417   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042  -13.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167  -13.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7417   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3292   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3 10  1  0     0  0
  4 14  1  0     0  0
  5 13  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 10 12  1  6     0  0
 13 19  1  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17  2  1  0     0  0
 13 18  1  6     0  0
 19 23  1  0     0  0
 20 12  1  0     0  0
 21  1  1  0     0  0
 22 17  2  0     0  0
 23 51  1  0     0  0
 24  1  2  0     0  0
 25  1  2  0     0  0
 26 40  1  0     0  0
 27  4  2  0     0  0
 28  5  2  0     0  0
 29  3  2  0     0  0
 15 30  1  1     0  0
 31 16  2  0     0  0
 14 32  1  1     0  0
 33  1  1  0     0  0
 34 20  2  0     0  0
 35 23  2  0     0  0
 36 26  2  0     0  0
 37 16  1  0     0  0
 38 26  1  0     0  0
 39 21  1  0     0  0
 40 44  1  0     0  0
 41 48  2  0     0  0
 42 20  1  0     0  0
 43 30  1  0     0  0
 44 41  1  0     0  0
 45 39  1  0     0  0
 46 39  2  0     0  0
 47 45  2  0     0  0
 48 46  1  0     0  0
 49 17  1  0     0  0
 50 32  1  0     0  0
 51 56  1  0     0  0
 52 22  1  0     0  0
 53 38  1  0     0  0
 54 43  1  0     0  0
 55 43  2  0     0  0
 56 57  1  0     0  0
 57 53  1  0     0  0
 58 50  1  0     0  0
 59 50  1  0     0  0
 60 49  2  0     0  0
 61 60  1  0     0  0
 62 54  2  0     0  0
 63 55  1  0     0  0
 64 63  2  0     0  0
 41 47  1  0     0  0
  6 22  1  0     0  0
 61 52  2  0     0  0
 64 62  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.95860731484177

><pIC50 value against TTDC00082>
6.85387196432176

$$$$

          11280716012D 1   1.00000     0.00000     0

 70 74  0     1  0            999 V2000
    5.8707  -14.6657    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5797  -14.2367    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3239  -15.4592    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3041  -14.6315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5599  -13.4090    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2647  -12.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2449  -12.1525    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9891  -13.3749    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0089  -14.2027    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7376  -14.5972    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4226  -13.3406    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4423  -14.1684    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7573  -15.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5015  -16.6474    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4818  -15.8197    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1865  -15.3908    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9110  -15.7856    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9308  -16.6133    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2260  -17.0421    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1668  -14.5631    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8922  -15.4904    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4672  -15.5263    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1914  -15.9190    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2130  -16.7437    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5337  -17.9969    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8309  -18.4291    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.1217  -15.5251    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4066  -15.9411    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6882  -14.7023    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6882  -15.5254    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4066  -16.7655    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6881  -18.0057    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6883  -17.1812    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9762  -16.7690    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2632  -17.1809    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2628  -18.0049    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750  -18.4176    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5479  -18.4210    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.2586  -15.5261    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5430  -16.7671    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.2586  -14.7031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5410  -13.4637    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5430  -14.2867    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8871  -14.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8887  -13.4622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1725  -13.0526    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1711  -15.5268    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8866  -15.9433    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6049  -14.7006    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.3204  -15.9400    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0345  -15.5285    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7542  -16.7696    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542  -15.9408    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0345  -14.7015    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4012  -14.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5802  -14.0757    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7230  -13.3819    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3945  -13.2688    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0999  -12.8437    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0813  -12.0193    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3569  -11.6235    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6514  -12.0487    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6701  -12.8730    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4549  -14.7027    0.0000 C   0  0  0  0  0  0           0  0  0
  4  9  1  0     0  0
 12 20  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  6  1  0     0  0
 23 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 21 28  2  0     0  0
 21  1  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 12 11  2  0     0  0
 10 13  1  6     0  0
 13 15  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 32 41  1  0     0  0
 44 52  1  0     0  0
 55 56  1  0     0  0
 59 22  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 32 31  2  0     0  0
 30 33  1  6     0  0
 33 35  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 38 40  1  0     0  0
 41 42  1  0     0  0
 42 44  1  0     0  0
 44 43  2  0     0  0
 42 45  1  6     0  0
 45 47  1  0     0  0
 46 47  2  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 50  1  0     0  0
 50 51  2  0     0  0
 51 46  1  0     0  0
 52 53  1  0     0  0
 53 55  1  0     0  0
 55 54  2  0     0  0
 56 57  1  0     0  0
 57 59  1  0     0  0
 59 58  2  0     0  0
 57 60  1  6     0  0
 60 62  1  0     0  0
 61 62  2  0     0  0
 62 64  1  0     0  0
 63 61  1  0     0  0
 65 63  1  0     0  0
 64 65  2  0     0  0
 65 66  1  0     0  0
 66 67  2  0     0  0
 67 68  1  0     0  0
 68 69  2  0     0  0
 69 64  1  0     0  0
 19 14  1  0     0  0
 22 70  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.95860731484177

><pIC50 value against TTDC00082>
5.95860731484178

$$$$

          11280715202D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.7292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.0667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  4  1  0     0  0
  4  6  1  6     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16 12  2  0     0  0
 17  5  2  0     0  0
 18  2  2  0     0  0
 19  9  2  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 20  2  0     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 35 23  2  0     0  0
 36 32  1  0     0  0
 37 25  2  0     0  0
  4 38  1  1     0  0
  7 13  1  0     0  0
 24 36  2  0     0  0
 19 16  1  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.13076828026902

><pIC50 value against TTDC00082>
5.94692155651658

$$$$

          11280715242D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.9917   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2792   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9542   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -5.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  7  2  0     0  0
  6 18  1  1     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 27  1  0     0  0
 35 25  1  0     0  0
 36 35  1  0     0  0
 37 33  1  0     0  0
 38 32  2  0     0  0
 39 37  2  0     0  0
  8  6  1  0     0  0
 24 13  2  0     0  0
 38 39  1  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.69897000433602

><pIC50 value against TTDC00082>
7.14874165128093

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    6.9042   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -6.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -6.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4250   -6.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -6.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.1792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 10  2  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 28  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
  4 32  1  1     0  0
 22 15  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.50863830616573

><pIC50 value against TTDC00082>
6.14874165128093

$$$$

          11280715012D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    0.3375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7000   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0125   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9875   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2625   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.9250   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 34  1  0     0  0
 23  4  1  0     0  0
 24  4  2  0     0  0
 25  3  2  0     0  0
 26  2  2  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 19  2  0     0  0
 31 22  2  0     0  0
 32 23  1  0     0  0
 33 16  1  0     0  0
 34 46  1  0     0  0
 35 22  1  0     0  0
 36 19  1  0     0  0
 37 28  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 17  1  0     0  0
 20 41  1  6     0  0
 42 21  1  0     0  0
 43 32  1  0     0  0
 44 32  1  0     0  0
 45 32  1  0     0  0
 46 52  1  0     0  0
 47 37  2  0     0  0
 48 37  1  0     0  0
 49 39  2  0     0  0
 50 39  1  0     0  0
 51 41  1  0     0  0
 52 51  1  0     0  0
 53 40  2  0     0  0
 54 53  1  0     0  0
 55 50  2  0     0  0
 56 47  1  0     0  0
 57 48  2  0     0  0
 58 49  1  0     0  0
 59 55  1  0     0  0
 60 57  1  0     0  0
  6 21  1  0     0  0
 42 54  2  0     0  0
 56 60  2  0     0  0
 58 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.22914798835786

><pIC50 value against TTDC00082>
6.50863830616573

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    6.2167   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -6.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -5.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4625   -5.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6875   -4.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2250   -9.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6417   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -4.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2042   -5.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4375   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -6.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -8.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -3.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.1042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3500   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -4.3542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.7667   -6.0875    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6000   -6.0875    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1750   -3.4625    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  3  2  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 29  2  0     0  0
 26 36  1  0     0  0
 27 25  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 23  1  0     0  0
 33  2  1  0     0  0
 34 12  2  0     0  0
 35 16  2  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 38 37  2  0     0  0
  6 39  1  1     0  0
  5 40  1  6     0  0
 15 41  1  1     0  0
 14 42  1  6     0  0
  7 16  1  0     0  0
 35 38  1  0     0  0
 14 20  1  0     0  0
 19 15  1  0     0  0
 25 28  1  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.4089353929735

><pIC50 value against TTDC00082>
5.79209646961395

$$$$

          11280715322D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
   -0.5208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -2.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -3.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9792   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0125   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7958   -0.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7375   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -3.8542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 19  1  0     0  0
 12  3  2  0     0  0
 13  2  1  0     0  0
 14  5  2  0     0  0
 15  6  1  0     0  0
  7 16  1  6     0  0
 17 11  2  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 20  2  0     0  0
 29 20  1  0     0  0
 30 25  2  0     0  0
 31 22  1  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 29  2  0     0  0
 35 28  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 38 30  1  0     0  0
  7 39  1  1     0  0
 33 38  2  0     0  0
 31 36  2  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.67778070526608

><pIC50 value against TTDC00082>
6.67778070526608

$$$$

          11280715242D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    4.8125   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5750   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7750   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9000   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -8.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3625   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6750   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -5.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8667   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10 11  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
  6 17  1  1     0  0
 18 14  1  0     0  0
 19 10  2  0     0  0
 20 18  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24  3  1  0     0  0
 25  5  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 29  2  0     0  0
 29 18  1  0     0  0
 30 17  2  0     0  0
 31 17  1  0     0  0
 32 21  2  0     0  0
 33 21  1  0     0  0
 34 28  1  0     0  0
 35 36  1  0     0  0
 36 24  2  0     0  0
 37 31  2  0     0  0
 38 30  1  0     0  0
 39 33  2  0     0  0
 40 32  1  0     0  0
 41 39  1  0     0  0
 42 37  1  0     0  0
  8  6  1  0     0  0
 35 25  2  0     0  0
 42 38  2  0     0  0
 40 41  2  0     0  0
 34 22  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.97469413473523

><pIC50 value against TTDC00082>
6.33724216831843

$$$$

          11280715162D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0083   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5958   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5333   -3.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.5292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2958    4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.9500   -6.1792    0.0000 C   0  0  2  0  0  0           0  0  0
   11.9542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1208   -0.9958    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2083   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4208   -6.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3333   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500    0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -6.3833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667    3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7792   -7.0625    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.1792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7083    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8292   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8292  -10.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 15  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  1     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  1     0  0
 14 35  1  0     0  0
 15 13  1  0     0  0
 16  8  1  1     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 18  1  0     0  0
 23 14  1  0     0  0
 24  4  1  0     0  0
 25  4  2  0     0  0
 26  2  2  0     0  0
 27  3  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 14  2  0     0  0
 31 17  2  0     0  0
 32 23  1  0     0  0
 33 20  2  0     0  0
 34 24  1  0     0  0
 35 49  1  0     0  0
 36 17  1  0     0  0
 37 32  2  0     0  0
 38 20  1  0     0  0
 39 29  1  0     0  0
 40 37  1  0     0  0
 41 18  2  0     0  0
 42 43  2  0     0  0
 43 32  1  0     0  0
 21 44  1  1     0  0
 45 22  2  0     0  0
 46 34  1  0     0  0
 47 34  1  0     0  0
 48 34  1  0     0  0
 49 55  1  0     0  0
 50 40  2  0     0  0
 51 40  1  0     0  0
 52 39  2  0     0  0
 53 39  1  0     0  0
 54 44  1  0     0  0
 55 54  1  0     0  0
 56 41  1  0     0  0
 57 45  1  0     0  0
 58 53  2  0     0  0
 59 52  1  0     0  0
 60 58  1  0     0  0
 22  6  1  0     0  0
 56 57  2  0     0  0
 60 59  2  0     0  0
 42 50  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
7.79588001734407

$$$$

          11280715152D 1   1.00000     0.00000     0

 69 72  0     1  0            999 V2000
   -2.3333   -8.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0167  -11.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7250   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792  -10.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292  -12.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2875   -9.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4417  -10.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0042  -10.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7667  -11.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500  -10.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0250  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -10.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1292  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1542   -9.8875    0.0000 C   0  0  2  0  0  0           0  0  0
   14.8750  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292  -11.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -10.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917  -10.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4292  -11.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792  -10.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500  -10.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8542   -9.9625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6333   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9250  -12.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167  -10.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   12.7042   -9.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4125   -9.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5917  -11.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1417   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8917  -11.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0500   -8.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2500  -11.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000  -11.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917  -11.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5792   -9.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167  -12.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5500   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1917  -13.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4250  -12.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -14.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375  -13.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5375   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3667   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5 25  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
  9 12  1  6     0  0
 13 19  1  0     0  0
 14 30  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  2  1  0     0  0
 13 18  1  6     0  0
 19 22  1  0     0  0
 20 23  1  0     0  0
 21 12  1  0     0  0
 22 41  1  0     0  0
 23 44  1  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26  1  1  0     0  0
 27 17  2  0     0  0
 28  1  2  0     0  0
 29  1  2  0     0  0
 30 20  1  0     0  0
 31  3  2  0     0  0
 32  4  2  0     0  0
 33  5  2  0     0  0
 15 34  1  1     0  0
 35 14  2  0     0  0
 36 16  2  0     0  0
 37  1  1  0     0  0
 38 21  2  0     0  0
 39 23  2  0     0  0
 40 22  2  0     0  0
 41 24  1  0     0  0
 42 16  1  0     0  0
 43 26  1  0     0  0
 44 48  1  0     0  0
 45 52  2  0     0  0
 46 21  1  0     0  0
 47 34  1  0     0  0
 48 45  1  0     0  0
 49 43  1  0     0  0
 50 43  2  0     0  0
 51 49  2  0     0  0
 52 50  1  0     0  0
 53 17  1  0     0  0
 25 54  1  1     0  0
 30 55  1  1     0  0
 56 27  1  0     0  0
 57 47  1  0     0  0
 58 47  2  0     0  0
 59 54  1  0     0  0
 60 55  1  0     0  0
 61 59  1  0     0  0
 62 60  1  0     0  0
 63 53  2  0     0  0
 64 61  1  0     0  0
 65 62  1  0     0  0
 66 63  1  0     0  0
 67 57  2  0     0  0
 68 58  1  0     0  0
 69 68  2  0     0  0
 45 51  1  0     0  0
  6 27  1  0     0  0
 66 56  2  0     0  0
 69 67  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.10237290870956

><pIC50 value against TTDC00082>
6.82390874094432

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    6.3250   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -7.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -7.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0292   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -8.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -5.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8042   -7.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3417   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -7.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3167   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6625   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0667   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -8.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1167   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
  2 12  1  6     0  0
 13 22  1  0     0  0
 14  1  2  0     0  0
 15  3  2  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28 29  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
 31 23  2  0     0  0
 32 23  1  0     0  0
 33 25  1  0     0  0
 34 27  1  0     0  0
 35 26  1  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 21 13  1  0     0  0
 34 35  1  0     0  0
 25 30  1  0     0  0
 37 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.46852108295774

><pIC50 value against TTDC00082>
6.60205999132796

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    2.9292   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6542   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7917   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.0625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  5  6  1  1     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 15  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14 12  2  0     0  0
 15  4  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 16  2  0     0  0
 25 14  1  0     0  0
 26 20  2  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31 29  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
  5 36  1  6     0  0
  7 14  1  0     0  0
 25 31  2  0     0  0
 20 16  1  0     0  0
 35 34  2  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5

><pIC50 value against TTDC00082>
6.22184874961636

$$$$

          11280715022D 1   1.00000     0.00000     0

 64 68  0     1  0            999 V2000
    3.8792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917   -3.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7625   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.3167   -3.2875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1958   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.2917   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2083   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.3917   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9250   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.3917   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7208   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 19  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 22  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 41  1  0     0  0
 18  3  1  0     0  0
 14 19  1  1     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25 23  1  0     0  0
 26 38  1  0     0  0
 27  7  1  0     0  0
 28  1  2  0     0  0
  5 29  1  6     0  0
 30  7  2  0     0  0
 31  6  2  0     0  0
 32  8  2  0     0  0
 33 16  2  0     0  0
 34 17  2  0     0  0
 35 26  2  0     0  0
 36 20  1  0     0  0
 37 21  2  0     0  0
 38 36  2  0     0  0
 39 27  1  0     0  0
 40 25  2  0     0  0
 41 55  1  0     0  0
 42 16  1  0     0  0
 43 35  1  0     0  0
 44 21  1  0     0  0
 45 29  1  0     0  0
 46 40  1  0     0  0
 47  2  1  0     0  0
 48 43  1  0     0  0
 49 18  1  0     0  0
 22 50  1  6     0  0
 51 24  1  0     0  0
 52 39  1  0     0  0
 53 39  1  0     0  0
 54 39  1  0     0  0
 55 59  1  0     0  0
 56 45  2  0     0  0
 57 45  1  0     0  0
 58 50  1  0     0  0
 59 58  1  0     0  0
 60 49  2  0     0  0
 61 60  1  0     0  0
 62 57  2  0     0  0
 63 56  1  0     0  0
 64 62  1  0     0  0
 63 64  2  0     0  0
 10 24  1  0     0  0
 51 61  2  0     0  0
 26 25  1  0     0  0
 46 43  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.13667713987954

><pIC50 value against TTDC00082>
8.42021640338319

$$$$

  SciTegic01161211242D

 35 38  0  0  0  0            999 V2000
    8.4667  -17.1917    0.0000 O   0  0
    7.6417  -17.1917    0.0000 S   0  0
    8.0542  -17.9061    0.0000 O   0  0
    3.3611  -13.8958    0.0000 C   0  0
    3.3599  -14.7232    0.0000 C   0  0
    4.0747  -15.1360    0.0000 C   0  0
    4.7912  -14.7227    0.0000 C   0  0
    4.7883  -13.8922    0.0000 C   0  0
    4.0729  -13.4830    0.0000 C   0  0
    5.5063  -15.1341    0.0000 C   0  0
    6.2201  -14.7204    0.0000 C   0  0  1  0  0  0
    6.9352  -15.1318    0.0000 N   0  0
    7.6490  -14.7182    0.0000 C   0  0
    8.3642  -15.1296    0.0000 C   0  0
    7.6478  -13.8932    0.0000 O   0  0
    8.3610  -15.9552    0.0000 C   0  0
    9.0753  -16.3665    0.0000 C   0  0
    9.7901  -15.9529    0.0000 C   0  0
    9.7861  -15.1236    0.0000 C   0  0
    9.0713  -14.7160    0.0000 C   0  0
    7.6460  -16.3668    0.0000 N   0  0
    6.9299  -17.6033    0.0000 C   0  0
    6.2197  -17.1880    0.0000 C   0  0
    5.5051  -17.5989    0.0000 C   0  0
    5.5036  -18.4247    0.0000 C   0  0
    6.9341  -18.4248    0.0000 C   0  0
    6.2244  -18.8376    0.0000 C   0  0
    6.3977  -19.6401    0.0000 N   0  0
    7.2145  -19.7233    0.0000 S   0  0
    7.5459  -18.9722    0.0000 N   0  0
   10.5058  -16.3633    0.0000 Cl  0  0
    2.6465  -13.4835    0.0000 Cl  0  0
    6.2188  -13.8954    0.0000 C   0  0
    6.9333  -13.4788    0.0000 O   0  0
    5.5043  -13.4810    0.0000 O   0  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
  4 32  1  0
  8  9  2  0
 11 33  1  6
 16 17  1  0
  9  4  1  0
 33 34  1  0
 33 35  2  0
M  END

><pIC50 value against TTDS00043>
6.2

><pIC50 value against TTDC00082>
6.5

$$$$

          11280715562D 1   1.00000     0.00000     0

113120  0     1  0            999 V2000
    7.8792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0750   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.3292   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
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   14.2167   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7875   -2.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.1083   -2.2875    0.0000 C   0  0  2  0  0  0           0  0  0
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   12.7667   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.4792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -2.2042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.6417   -2.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2667    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -2.3292    0.0000 C   0  0  1  0  0  0           0  0  0
   17.1250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5250   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.3375   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
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113109  2  0     0  0
 75 89  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.82390874094432

><pIC50 value against TTDC00082>
6.82390874094432

$$$$

          11280715052D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.5625   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8167   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -0.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7125   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
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 33 27  1  0     0  0
 30 23  1  0     0  0
 14 15  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
6

$$$$

          11280715152D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    5.0292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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  6 24  1  0     0  0
 56 44  2  0     0  0
 57 48  2  0     0  0
 60 59  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.53760200210104

><pIC50 value against TTDC00082>
7

$$$$

  SciTegic01161211252D

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 97 36  1  0
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106 78  1  0
 74106  1  0
M  END

><pIC50 value against TTDS00043>
7.74472749489669

><pIC50 value against TTDC00082>
5.85387196432176

$$$$

          11280714472D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    1.9292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
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 60 58  2  0     0  0
  6 22  1  0     0  0
 46 57  2  0     0  0
 42 39  2  0     0  0
 59 60  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.92081875395237

><pIC50 value against TTDC00082>
7.27572413039921

$$$$

          11280715002D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
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    1.9250   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  5  3  1  0     0  0
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  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
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 13  7  1  0     0  0
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 15 20  1  0     0  0
 16 11  1  0     0  0
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 18  3  2  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
  6 24  1  1     0  0
 25 16  1  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 21  1  0     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
 35 24  1  0     0  0
 36 24  1  0     0  0
 37 27  1  0     0  0
 38 36  1  0     0  0
 39 35  1  0     0  0
 40 38  1  0     0  0
  6  8  1  0     0  0
 26 14  2  0     0  0
 40 39  1  0     0  0
 29 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
10

><pIC50 value against TTDC00082>
5.85387196432176

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
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   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
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   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  4  1  0     0  0
 25 23  2  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
 30 15  1  0     0  0
 31 16  2  0     0  0
 32 19  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 52  1  0     0  0
 37 25  1  0     0  0
 38 44  1  0     0  0
 39 19  1  0     0  0
 40 30  1  0     0  0
 41 38  1  0     0  0
 42 37  2  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 45 42  1  0     0  0
 46 17  1  0     0  0
 20 47  1  6     0  0
 48 22  1  0     0  0
 49 34  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 56  1  0     0  0
 53 40  1  0     0  0
 54 40  2  0     0  0
 55 47  1  0     0  0
 56 55  1  0     0  0
 57 46  2  0     0  0
 58 57  1  0     0  0
 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
  6 22  1  0     0  0
 48 58  2  0     0  0
 45 38  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.53760200210104

><pIC50 value against TTDC00082>
7.14874165128093

$$$$

          11280714542D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.5167   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
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    6.5750   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7375   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.8667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5 19  1  0     0  0
  6 10  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
  4 11  1  6     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22 18  2  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25 23  2  0     0  0
 26  1  2  0     0  0
 27  3  2  0     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
 16 30  1  1     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 17  1  0     0  0
 36 53  1  0     0  0
 37 25  1  0     0  0
 38 44  1  0     0  0
 39 20  1  0     0  0
 40 30  1  0     0  0
 41  2  1  0     0  0
 42 37  2  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 45 42  1  0     0  0
 46 38  1  0     0  0
 15 47  1  1     0  0
 48 18  1  0     0  0
 49 22  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 34  1  0     0  0
 53 57  1  0     0  0
 54 40  1  0     0  0
 55 40  2  0     0  0
 56 47  1  0     0  0
 57 56  1  0     0  0
 58 48  2  0     0  0
 59 58  1  0     0  0
 60 55  1  0     0  0
 61 54  2  0     0  0
 62 60  2  0     0  0
 22  9  1  0     0  0
 49 59  2  0     0  0
 61 62  1  0     0  0
 45 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.30102999566398

><pIC50 value against TTDC00082>
8.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 57 60  0     1  0            999 V2000
    8.2125   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4667   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.8417   -4.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0792   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3417   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.0917   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9625   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8292   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
  4 11  1  1     0  0
 12 21  1  0     0  0
 13 34  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17  3  1  0     0  0
 14 18  1  1     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 19  1  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29 13  2  0     0  0
 30 15  2  0     0  0
 31 20  2  0     0  0
 32 24  2  0     0  0
 33 22  1  0     0  0
 34 46  1  0     0  0
 35 15  1  0     0  0
 36 20  1  0     0  0
 37 26  1  0     0  0
 38  2  1  0     0  0
 39 17  1  0     0  0
 40 24  1  0     0  0
 41 22  2  0     0  0
 21 42  1  6     0  0
 43 23  1  0     0  0
 44 33  1  0     0  0
 45 33  2  0     0  0
 46 50  1  0     0  0
 47 37  2  0     0  0
 48 37  1  0     0  0
 49 42  1  0     0  0
 50 49  1  0     0  0
 51 39  2  0     0  0
 52 41  1  0     0  0
 53 51  1  0     0  0
 54 52  2  0     0  0
 55 48  2  0     0  0
 56 47  1  0     0  0
 57 55  1  0     0  0
 57 56  2  0     0  0
 23  9  1  0     0  0
 43 53  2  0     0  0
 45 54  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.19382002601611

><pIC50 value against TTDC00082>
8.31875876262441

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.6875   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5500   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26 21  2  0     0  0
 27 20  2  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
  5 12  1  0     0  0
 30 29  2  0     0  0
 25 19  1  0     0  0
 13 14  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.39794000867204

><pIC50 value against TTDC00082>
5.09691001300806

$$$$

          11280715192D 1   1.00000     0.00000     0

 65 67  0     0  0            999 V2000
   -1.0250   -3.7083    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8625   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1083   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2083   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4333   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4125   -6.2833    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1708   -6.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3208   -4.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0417   -6.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5708   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9083   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5417   -4.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5958   -5.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1833   -4.4458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4417   -3.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2458   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6333   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3125   -7.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1708   -6.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2958   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7625   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -4.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -4.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9000   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4958   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3833   -5.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7208   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9833   -7.0250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7250   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4458   -4.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -7.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3375   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6083   -4.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2542   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3583   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5708   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1208   -1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -6.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6583   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2708   -1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6333   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 20  1  0     0  0
  3 14  1  0     0  0
  4 16  1  0     0  0
  5 15  1  0     0  0
  6 26  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14 22  1  0     0  0
 15 16  1  0     0  0
 16 37  1  0     0  0
 17 29  1  0     0  0
 18 12  1  0     0  0
 19  2  1  0     0  0
 20 14  1  0     0  0
 21  1  1  0     0  0
 22 24  1  0     0  0
 23 13  1  0     0  0
 24 45  1  0     0  0
 25 17  1  0     0  0
 26 10  1  0     0  0
 27  1  2  0     0  0
 28 19  2  0     0  0
 29 11  1  0     0  0
 30  5  1  0     0  0
 31  5  2  0     0  0
 32  4  2  0     0  0
 33  3  2  0     0  0
 34  6  2  0     0  0
 35  1  1  0     0  0
 36  1  2  0     0  0
 37 47  1  0     0  0
 38 17  2  0     0  0
 39 18  2  0     0  0
 40 23  2  0     0  0
 41 24  2  0     0  0
 42 30  1  0     0  0
 43 21  1  0     0  0
 44 21  2  0     0  0
 45 25  1  0     0  0
 46 18  1  0     0  0
 47 49  2  0     0  0
 48 23  1  0     0  0
 49 44  1  0     0  0
 50 43  2  0     0  0
 51 59  1  0     0  0
 52 19  1  0     0  0
 53 26  1  0     0  0
 54 29  1  0     0  0
 55 28  1  0     0  0
 56 42  1  0     0  0
 57 42  1  0     0  0
 58 42  1  0     0  0
 59 60  1  0     0  0
 60 53  1  0     0  0
 61 54  1  0     0  0
 62 61  1  0     0  0
 63 52  2  0     0  0
 64 62  1  0     0  0
 65 63  1  0     0  0
 47 50  1  0     0  0
 28  7  1  0     0  0
 55 65  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.26760624017703

><pIC50 value against TTDC00082>
6.63827216398241

$$$$

  SciTegic01161211242D

 39 42  0  0  0  0            999 V2000
    1.8736   -1.3833    0.0000 C   0  0
    1.8724   -2.2107    0.0000 C   0  0
    2.5873   -2.6235    0.0000 C   0  0
    3.3037   -2.2102    0.0000 C   0  0
    3.3008   -1.3797    0.0000 C   0  0
    2.5855   -0.9705    0.0000 C   0  0
    4.0188   -2.6216    0.0000 C   0  0
    4.7326   -2.2079    0.0000 C   0  0  2  0  0  0
    5.4478   -2.6193    0.0000 N   0  0
    4.7313   -1.3829    0.0000 C   0  0
    6.1616   -2.2057    0.0000 C   0  0
    6.8767   -2.6171    0.0000 C   0  0
    6.1603   -1.3807    0.0000 O   0  0
    6.8736   -3.4427    0.0000 C   0  0
    7.5878   -3.8540    0.0000 C   0  0
    8.3026   -3.4404    0.0000 C   0  0
    8.2987   -2.6111    0.0000 C   0  0
    7.5838   -2.2035    0.0000 C   0  0
    5.4458   -0.9663    0.0000 O   0  0
    4.0169   -0.9685    0.0000 O   0  0
    6.1585   -3.8543    0.0000 N   0  0
    6.1574   -4.6793    0.0000 S   0  0
    5.4424   -5.0908    0.0000 C   0  0
    4.7322   -4.6755    0.0000 C   0  0
    4.0177   -5.0864    0.0000 C   0  0
    4.0161   -5.9122    0.0000 C   0  0
    6.8667   -4.2625    0.0000 O   0  0
    6.3667   -5.4750    0.0000 O   0  0
    1.1590   -0.9710    0.0000 F   0  0
    2.5830   -0.1455    0.0000 Br  0  0
    9.0183   -3.8508    0.0000 Cl  0  0
    5.4523   -5.9133    0.0000 C   0  0
    4.7370   -6.3251    0.0000 C   0  0
    4.7359   -7.1458    0.0000 N   0  0
    5.4484   -7.5611    0.0000 C   0  0
    6.1637   -7.1494    0.0000 C   0  0
    6.1665   -6.3224    0.0000 N   0  0
    9.0110   -2.1950    0.0000 Cl  0  0
    5.4422   -0.1413    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 33  1  0
 32 23  1  0
 11 13  2  0
 22 27  2  0
  1  2  2  0
 22 28  2  0
 12 14  2  0
  1 29  1  0
  4  7  1  0
  6 30  1  0
 14 15  1  0
 16 31  1  0
 32 33  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 18 12  1  0
 17 38  1  0
 19 39  1  0
M  END

><pIC50 value against TTDS00043>
6.6

><pIC50 value against TTDC00082>
6.7

$$$$

          11280715322D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   -0.5208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -2.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
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    2.9792   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.4250   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7375   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -3.8542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
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  5  8  1  0     0  0
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  7  3  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12 21  1  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15  5  2  0     0  0
  7 16  1  1     0  0
 17 12  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  6  1  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 25  1  0     0  0
 24 12  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 14  1  0     0  0
 29 14  2  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 22  2  0     0  0
 33 22  1  0     0  0
 34 27  1  0     0  0
 35 28  2  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
 38 33  2  0     0  0
 39 38  1  0     0  0
 40 36  2  0     0  0
  7 41  1  6     0  0
 26 23  2  0     0  0
 35 40  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2518119729938

><pIC50 value against TTDC00082>
5.2518119729938

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    7.6403   -7.5715    0.0000 N   0  0
    7.9903   -6.8201    0.0000 C   0  0  1  0  0  0
    6.8201   -5.9023    0.0000 N   0  0
    7.6289   -6.0802    0.0000 C   0  0
    6.8373   -7.7608    0.0000 C   0  0
    6.1834   -7.2503    0.0000 C   0  0
    6.1834   -6.4186    0.0000 C   0  0
    8.8162   -6.8143    0.0000 N   0  0
    9.2292   -7.5257    0.0000 C   0  0
   10.0552   -7.5199    0.0000 C   0  0
    8.1394   -5.4263    0.0000 O   0  0
   10.4682   -8.2312    0.0000 C   0  0
    6.8316   -8.5753    0.0000 C   0  0
    8.8277   -8.2426    0.0000 O   0  0
    6.6423   -5.0993    0.0000 C   0  0
   11.2942   -8.2312    0.0000 C   0  0
    5.4607   -7.6633    0.0000 C   0  0
    5.4607   -6.0056    0.0000 C   0  0
    6.1088   -8.9883    0.0000 C   0  0
    7.5371   -8.9998    0.0000 C   0  0
   11.7072   -8.9367    0.0000 C   0  0
   11.7014   -7.5199    0.0000 C   0  0
    4.7552   -7.2503    0.0000 C   0  0
    4.7552   -6.4186    0.0000 C   0  0
    7.5257   -9.8143    0.0000 C   0  0
    6.0974   -9.8143    0.0000 C   0  0
   12.5160   -7.5084    0.0000 C   0  0
   12.5332   -8.9367    0.0000 C   0  0
    6.8143  -10.2273    0.0000 C   0  0
   12.9404   -8.2140    0.0000 C   0  0
    8.4717   -6.1501    0.0000 H   0  0
  2  1  1  0
  3  4  1  0
  4  2  1  0
  5  1  2  0
  6  5  1  0
  7  6  1  0
  2  8  1  1
  9  8  1  0
 10  9  1  0
 11  4  2  0
 12 10  2  0
 13  5  1  0
 14  9  2  0
 15  3  1  0
 16 12  1  0
 17  6  2  0
 18  7  2  0
 19 13  2  0
 20 13  1  0
 21 16  2  0
 22 16  1  0
 23 17  1  0
 24 23  2  0
 25 20  2  0
 26 19  1  0
 27 22  2  0
 28 21  1  0
 29 25  1  0
 30 27  1  0
  3  7  1  0
 29 26  2  0
 24 18  1  0
 30 28  2  0
  2 31  1  6
M  END

><pIC50 value against TTDS00043>
6.74472749489669

><pIC50 value against TTDC00082>
6.19382002601611

$$$$

          11280715592D 1   1.00000     0.00000     0

 70 74  0     1  0            999 V2000
    2.9667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -1.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7250   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
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   -0.7833   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
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    2.3417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6625   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.2667   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.0500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0500   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
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  8  3  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11 17  1  0     0  0
 12  8  1  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 12 15  1  6     0  0
 16 25  1  0     0  0
 17 16  1  0     0  0
 18 10  1  0     0  0
  5 19  1  6     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22  4  1  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25 39  1  0     0  0
 26 22  2  0     0  0
 27  7  1  0     0  0
 28  1  2  0     0  0
 29  3  2  0     0  0
 30  6  2  0     0  0
 31  7  2  0     0  0
 18 32  1  1     0  0
 17 33  1  6     0  0
 34 16  2  0     0  0
 35 21  2  0     0  0
 27 36  1  1     0  0
 37 23  2  0     0  0
 38 24  2  0     0  0
 39 24  1  0     0  0
 40 21  1  0     0  0
 41 36  1  0     0  0
 42 27  1  0     0  0
 43 51  2  0     0  0
 44 23  1  0     0  0
 45 32  1  0     0  0
 46 33  1  0     0  0
 47  2  1  0     0  0
 48 41  1  0     0  0
 49 41  2  0     0  0
 50 48  2  0     0  0
 51 49  1  0     0  0
 52 43  1  0     0  0
 14 53  1  1     0  0
 54 22  1  0     0  0
 55 26  1  0     0  0
 56 45  2  0     0  0
 57 46  1  0     0  0
 58 45  1  0     0  0
 59 46  2  0     0  0
 60 53  1  0     0  0
 61 60  1  0     0  0
 62 54  2  0     0  0
 63 61  1  0     0  0
 64 62  1  0     0  0
 65 58  2  0     0  0
 66 56  1  0     0  0
 67 59  1  0     0  0
 68 57  2  0     0  0
 69 65  1  0     0  0
 70 67  2  0     0  0
 26  9  1  0     0  0
 55 64  2  0     0  0
 68 70  1  0     0  0
 69 66  2  0     0  0
 50 43  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.79588001734407

><pIC50 value against TTDC00082>
5.96657624451305

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    0.4542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -2.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6583   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6250   -2.0792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 24 19  2  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 25  2  0     0  0
 33 24  1  0     0  0
 34 32  1  0     0  0
  7 35  1  1     0  0
  8  9  1  0     0  0
 28 29  2  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.15490195998574

><pIC50 value against TTDC00082>
5.33724216831843

$$$$

  SciTegic01161211262D

 37 40  0  0  0  0            999 V2000
   -5.8556   -5.4750    0.0000 C   0  0
   -5.8568   -6.3023    0.0000 C   0  0
   -5.1419   -6.7152    0.0000 C   0  0
   -4.4255   -6.3019    0.0000 C   0  0
   -4.4284   -5.4713    0.0000 C   0  0
   -5.1437   -5.0622    0.0000 C   0  0
   -3.7104   -6.7132    0.0000 C   0  0
   -2.9966   -6.2996    0.0000 C   0  0  2  0  0  0
   -2.2814   -6.7110    0.0000 N   0  0
   -2.9979   -5.4746    0.0000 C   0  0
   -1.5676   -6.2974    0.0000 C   0  0
   -0.8525   -6.7087    0.0000 C   0  0
   -1.5689   -5.4724    0.0000 O   0  0
   -0.8556   -7.5344    0.0000 C   0  0
   -0.1414   -7.9457    0.0000 C   0  0
    0.5734   -7.5320    0.0000 C   0  0
    0.5695   -6.7028    0.0000 C   0  0
   -0.1454   -6.2952    0.0000 C   0  0
   -2.2834   -5.0579    0.0000 O   0  0
   -3.7123   -5.0602    0.0000 O   0  0
   -1.5707   -7.9460    0.0000 N   0  0
   -1.5718   -8.7710    0.0000 S   0  0
   -2.2868   -9.1825    0.0000 C   0  0
   -2.9970   -8.7672    0.0000 C   0  0
   -3.7115   -9.1780    0.0000 C   0  0
   -3.7131  -10.0039    0.0000 C   0  0
   -0.8625   -8.3542    0.0000 O   0  0
   -1.3625   -9.5667    0.0000 O   0  0
   -6.5715   -5.0626    0.0000 Cl  0  0
   -5.1462   -4.2372    0.0000 Br  0  0
    1.2891   -7.9425    0.0000 Br  0  0
   -2.2769  -10.0050    0.0000 C   0  0
   -2.9922  -10.4167    0.0000 C   0  0
   -2.9933  -11.2375    0.0000 N   0  0
   -2.2808  -11.6528    0.0000 C   0  0
   -1.5655  -11.2411    0.0000 C   0  0
   -1.5627  -10.4141    0.0000 N   0  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 33  1  0
 32 23  1  0
 11 13  2  0
 22 27  2  0
  1  2  2  0
 22 28  2  0
 12 14  2  0
  1 29  1  0
  4  7  1  0
  6 30  1  0
 14 15  1  0
 16 31  1  0
 32 33  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END

><pIC50 value against TTDS00043>
8

><pIC50 value against TTDC00082>
7

$$$$

          11280715012D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
   -1.4333   -2.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9208   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5042   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4000   -0.5500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6833   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6333   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083   -5.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  9  1  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
  7 12  1  1     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 25  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  2  1  0     0  0
 22  3  2  0     0  0
 23 10  2  0     0  0
 24  9  2  0     0  0
 25 27  2  0     0  0
  8 26  1  1     0  0
 27 16  1  0     0  0
 28 14  2  0     0  0
 29 18  1  0     0  0
 30  4  1  0     0  0
 31 32  1  0     0  0
 32 21  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 27  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 29  1  0     0  0
 39 26  2  0     0  0
 40 26  1  0     0  0
 41 32  1  0     0  0
 42 30  1  0     0  0
 43 39  1  0     0  0
 44 40  2  0     0  0
 45 44  1  0     0  0
  8 11  1  0     0  0
 31 17  2  0     0  0
 45 43  2  0     0  0
 33 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9

><pIC50 value against TTDC00082>
5.95860731484178

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.2125   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8042   -3.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -4.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3667   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  7  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18  5  2  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24  7  2  0     0  0
 25  8  2  0     0  0
 26 12  2  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 19  2  0     0  0
 30 32  2  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 27  2  0     0  0
 34 28  2  0     0  0
 35 31  2  0     0  0
  3  2  2  0     0  0
 24 30  1  0     0  0
 35 29  1  0     0  0
 14 16  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.4089353929735

><pIC50 value against TTDC00082>
5.2518119729938

$$$$

          11280715242D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.7667   -3.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3917   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0542   -2.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -5.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
  6 16  1  1     0  0
 17  3  2  0     0  0
 18  7  2  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 33  2  0     0  0
 33 19  1  0     0  0
 34 22  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 32  1  0     0  0
 38 27  1  0     0  0
 39 30  1  0     0  0
  8  6  1  0     0  0
 26 13  2  0     0  0
 30 29  2  0     0  0
 37 25  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.11350927482752

><pIC50 value against TTDC00082>
6.37986394502624

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    2.9375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1917    0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.6417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  4  7  1  1     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15 10  1  0     0  0
 16 19  1  0     0  0
 17 15  2  0     0  0
 18 15  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 11  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 21  2  0     0  0
 33 28  1  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
  4 36  1  6     0  0
  5 11  1  0     0  0
 35 24  2  0     0  0
 16 20  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
5.60205999132796

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -8.1875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8125   -8.7500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9042   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 41  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24 33  2  0     0  0
 25 23  2  0     0  0
 26  4  1  0     0  0
 27 39  2  0     0  0
 28  4  2  0     0  0
 29  3  2  0     0  0
 30  2  2  0     0  0
 31  5  2  0     0  0
 32 15  1  0     0  0
 33 38  1  0     0  0
 34 16  2  0     0  0
 35 19  2  0     0  0
 36 21  2  0     0  0
 37 26  1  0     0  0
 38 25  1  0     0  0
 39 45  1  0     0  0
 40 16  1  0     0  0
 41 53  1  0     0  0
 42 24  1  0     0  0
 43 27  1  0     0  0
 44 19  1  0     0  0
 45 38  2  0     0  0
 46 32  1  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 22  1  0     0  0
 50 37  1  0     0  0
 51 37  1  0     0  0
 52 37  1  0     0  0
 53 57  1  0     0  0
 54 46  2  0     0  0
 55 46  1  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
  6 22  1  0     0  0
 49 59  2  0     0  0
 61 62  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.30102999566398

><pIC50 value against TTDC00082>
7.30980391997149

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 65  0     1  0            999 V2000
    3.4625   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -7.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -4.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5042   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -4.0917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0208   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4000   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5250   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5333   -4.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4625   -7.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0375   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 23  1  0     0  0
  4 12  1  0     0  0
  5 14  1  0     0  0
  6  1  2  0     0  0
  7 18  1  0     0  0
  8 26  1  0     0  0
  9 13  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 26  1  0     0  0
 15  1  1  0     0  0
 12 16  1  1     0  0
 17  5  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21 19  1  0     0  0
 22  3  1  0     0  0
 17 23  1  1     0  0
 24  6  1  0     0  0
 25 16  1  0     0  0
 26 45  1  6     0  0
 27 22  2  0     0  0
 28  7  1  0     0  0
 29  7  2  0     0  0
 30  5  2  0     0  0
 31  4  2  0     0  0
 32  8  2  0     0  0
 19 33  1  6     0  0
 34 15  2  0     0  0
 35 21  2  0     0  0
 36 25  2  0     0  0
 37 28  1  0     0  0
 38 15  1  0     0  0
 39 21  1  0     0  0
 40 25  1  0     0  0
 41 33  1  0     0  0
 42 22  1  0     0  0
 43 20  1  0     0  0
 44 24  1  0     0  0
 45 53  1  0     0  0
 46 27  1  0     0  0
 47 37  1  0     0  0
 48 37  1  0     0  0
 49 37  1  0     0  0
 50 38  1  0     0  0
 51 41  2  0     0  0
 52 41  1  0     0  0
 53 54  1  0     0  0
 54 50  1  0     0  0
 55 42  2  0     0  0
 56 44  2  0     0  0
 57 43  2  0     0  0
 58 55  1  0     0  0
 59 52  2  0     0  0
 60 51  1  0     0  0
 61 59  1  0     0  0
 24 20  2  0     0  0
 57 56  1  0     0  0
  9 27  1  0     0  0
 46 58  2  0     0  0
 60 61  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.67778070526608

><pIC50 value against TTDC00082>
7.4089353929735

$$$$

          11280714552D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.8167    0.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8000   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.0542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0833   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -0.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.0833    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 23  2  0     0  0
 21 15  1  0     0  0
 22  6  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 12  1  0     0  0
 26 20  1  0     0  0
 27  7  1  0     0  0
 28  9  2  0     0  0
 29 15  2  0     0  0
 30 25  1  0     0  0
 31 33  1  0     0  0
 32 28  1  0     0  0
 33 27  2  0     0  0
 34 30  1  0     0  0
 35 32  2  0     0  0
  2  3  2  0     0  0
 31 22  2  0     0  0
 29 35  1  0     0  0
 20 24  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.16115090926275

><pIC50 value against TTDC00082>
5.72124639904717

$$$$

          11280715202D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    7.6792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2542   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.0667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  8  1  6     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15 13  2  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  4  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 19  2  0     0  0
 32 21  2  0     0  0
 33 20  2  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 31  1  0     0  0
  5 37  1  1     0  0
 12 14  2  0     0  0
 32 33  1  0     0  0
  9 15  1  0     0  0
 24 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.50863830616573

><pIC50 value against TTDC00082>
6.2839966563652

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.6750   -0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8500   -0.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7125    0.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0625   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9 10  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
  5 13  1  1     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  6  2  0     0  0
  3 18  1  1     0  0
 19  9  2  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 13  2  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
 25 23  2  0     0  0
 26 13  1  0     0  0
 27 29  1  0     0  0
 28 15  2  0     0  0
 29 21  2  0     0  0
 30 22  1  0     0  0
 31 18  2  0     0  0
 32 18  1  0     0  0
 33 20  2  0     0  0
 34 22  1  0     0  0
 35 27  2  0     0  0
 36 25  1  0     0  0
 37 26  2  0     0  0
 38 28  1  0     0  0
 39 38  2  0     0  0
 40 31  1  0     0  0
 41 32  2  0     0  0
 42 37  1  0     0  0
 43 41  1  0     0  0
  5 11  1  0     0  0
 40 43  2  0     0  0
 33 39  1  0     0  0
 34 42  2  0     0  0
 25 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.55284196865778

><pIC50 value against TTDC00082>
8.95860731484177

$$$$

          11280715352D 1   1.00000     0.00000     0

 54 57  0     1  0            999 V2000
    4.0625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -1.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -2.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3625   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8042   -2.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5625   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 20  1  0     0  0
  4 19  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11 31  1  0     0  0
  8 12  1  1     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18 12  1  0     0  0
 19 17  1  1     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23  2  2  0     0  0
 24  3  2  0     0  0
 25  4  2  0     0  0
 13 26  1  6     0  0
 27 11  2  0     0  0
 28 15  2  0     0  0
 29 18  2  0     0  0
 30 21  2  0     0  0
 31 42  1  0     0  0
 32 15  1  0     0  0
 33 19  1  0     0  0
 34 18  1  0     0  0
 35 26  1  0     0  0
 36 16  1  0     0  0
 37 21  1  0     0  0
 20 38  1  6     0  0
 39 22  1  0     0  0
 40 30  1  0     0  0
 41 30  1  0     0  0
 42 47  1  0     0  0
 43 33  1  0     0  0
 44 35  2  0     0  0
 45 35  1  0     0  0
 46 38  1  0     0  0
 47 46  1  0     0  0
 48 36  2  0     0  0
 49 37  2  0     0  0
 50 48  1  0     0  0
 51 49  1  0     0  0
 52 45  2  0     0  0
 53 44  1  0     0  0
 54 52  1  0     0  0
 22  5  1  0     0  0
 39 50  2  0     0  0
 41 51  2  0     0  0
 54 53  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.4294570601181

><pIC50 value against TTDC00082>
7.78781239559604

$$$$

          11280715582D 1   1.00000     0.00000     0

 78 81  0     1  0            999 V2000
   -0.6458   -7.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2917   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5792   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2917   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9875   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7250   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8500   -3.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5792   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2250   -6.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2333   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -8.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9958   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5792   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7250   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2333   -8.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2250   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7083   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5917   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4208   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2958   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 16  1  0     0  0
  5 22  1  0     0  0
  6 23  1  0     0  0
  7 13  1  0     0  0
  8 19  1  0     0  0
  9 18  1  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 13 17  1  1     0  0
 18 19  1  0     0  0
 19 40  1  6     0  0
 20 31  1  0     0  0
 21 12  1  0     0  0
  6 22  1  1     0  0
 23 27  1  0     0  0
 24 21  1  0     0  0
 25  5  1  0     0  0
 26 17  1  0     0  0
 27 48  1  0     0  0
 28 20  1  0     0  0
 29  1  1  0     0  0
 30 25  2  0     0  0
 31 15  1  0     0  0
 32  1  2  0     0  0
 33  1  2  0     0  0
 34  9  1  0     0  0
 35  2  2  0     0  0
 36  4  2  0     0  0
 37  9  2  0     0  0
 38  7  2  0     0  0
 39  8  2  0     0  0
 40 51  1  0     0  0
 21 41  1  6     0  0
 42 20  2  0     0  0
 43 24  2  0     0  0
 44  1  1  0     0  0
 45 26  2  0     0  0
 46 27  2  0     0  0
 47 34  1  0     0  0
 48 28  1  0     0  0
 49 24  1  0     0  0
 50 29  1  0     0  0
 51 55  2  0     0  0
 52 26  1  0     0  0
 53 41  1  0     0  0
 54  3  1  0     0  0
 55 58  1  0     0  0
 56 57  2  0     0  0
 57 50  1  0     0  0
 58 50  2  0     0  0
 16 59  1  6     0  0
 60 25  1  0     0  0
 31 61  1  1     0  0
 62 30  1  0     0  0
 63 47  1  0     0  0
 64 47  1  0     0  0
 65 47  1  0     0  0
 66 53  1  0     0  0
 67 53  2  0     0  0
 68 59  1  0     0  0
 69 61  1  0     0  0
 70 69  1  0     0  0
 71 68  1  0     0  0
 72 60  2  0     0  0
 73 70  1  0     0  0
 74 71  1  0     0  0
 75 72  1  0     0  0
 76 67  1  0     0  0
 77 66  2  0     0  0
 78 76  2  0     0  0
 51 56  1  0     0  0
 30 11  1  0     0  0
 75 62  2  0     0  0
 78 77  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.82390874094432

><pIC50 value against TTDC00082>
7.01772876696043

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.7667   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -2.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625   -1.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0625   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  7  2  0     0  0
 18 12  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 14  1  0     0  0
  6 22  1  1     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 28 18  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 25  1  0     0  0
  8  6  1  0     0  0
 24 13  2  0     0  0
 32 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.46852108295774

><pIC50 value against TTDC00082>
7.14266750356873

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.5500   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1500   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3042   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5125   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3750   -8.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0875   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 18  2  0     0  0
 21  3  1  0     0  0
 22 20  1  0     0  0
 23  5  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 16  2  0     0  0
 30 16  1  0     0  0
 31 24  1  0     0  0
 32 22  1  0     0  0
 33 21  2  0     0  0
 34 33  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 36  1  0     0  0
  8  6  1  0     0  0
 34 23  2  0     0  0
 37 35  2  0     0  0
 31 22  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.99567862621736

><pIC50 value against TTDC00082>
6.54060751224077

$$$$

          11280715202D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    1.7500   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
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 38 28  1  0     0  0
  4 39  1  1     0  0
  8 12  1  0     0  0
 21 23  2  0     0  0
 16 20  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.11918640771921

><pIC50 value against TTDC00082>
7.31875876262441

$$$$

          11280715142D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
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 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
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 16  8  1  0     0  0
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 18  1  1  0     0  0
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 44 18  1  0     0  0
 21 45  1  6     0  0
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 51 56  1  0     0  0
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 61 54  1  0     0  0
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 63 61  2  0     0  0
  6 23  1  0     0  0
 59 46  2  0     0  0
 38 30  2  0     0  0
 63 62  1  0     0  0
 58 60  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.49485002168009

><pIC50 value against TTDC00082>
7.79588001734407

$$$$

          11280716012D 1   1.00000     0.00000     0

 70 74  0     1  0            999 V2000
    7.6014   -7.4221    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3104   -6.9931    0.0000 C   0  0  2  0  0  0           0  0  0
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    9.7396   -6.9590    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4682   -7.3536    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1532   -6.0971    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1730   -6.9247    0.0000 C   0  0  0  0  0  0           0  0  0
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 65 66  1  0     0  0
 66 67  2  0     0  0
 67 68  1  0     0  0
 68 69  2  0     0  0
 69 64  1  0     0  0
 19 14  1  0     0  0
 22 70  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.82390874094432

><pIC50 value against TTDC00082>
5.44369749923271

$$$$

  SciTegic03161210572D

 33 36  0  0  0  0            999 V2000
   -2.0681  -19.9333    0.0000 C   0  0
   -2.0693  -20.7607    0.0000 C   0  0
   -1.3544  -21.1735    0.0000 C   0  0
   -0.6380  -20.7602    0.0000 C   0  0
   -0.6409  -19.9297    0.0000 C   0  0
   -1.3562  -19.5205    0.0000 C   0  0
    0.0721  -19.5145    0.0000 C   0  0
    0.0689  -18.6895    0.0000 O   0  0
    0.7881  -19.9243    0.0000 N   0  0
    1.5010  -19.5091    0.0000 C   0  0  1  0  0  0
    2.2170  -19.9189    0.0000 C   0  0
    2.9299  -19.5037    0.0000 O   0  0
    2.2201  -20.7439    0.0000 O   0  0
   -1.3587  -18.6955    0.0000 N   0  0
   -2.0744  -18.2852    0.0000 C   0  0
   -2.0769  -17.4602    0.0000 O   0  0
   -2.7876  -18.6998    0.0000 C   0  0
   -3.5423  -18.3662    0.0000 C   0  0
   -2.8715  -19.5202    0.0000 N   0  0
   -3.6779  -19.6943    0.0000 C   0  0
   -4.0913  -18.9797    0.0000 C   0  0
   -4.9150  -18.9814    0.0000 C   0  0
   -5.3262  -19.6970    0.0000 C   0  0
   -4.9078  -20.4123    0.0000 C   0  0
   -4.0854  -20.4071    0.0000 C   0  0
    1.4979  -18.6841    0.0000 C   0  0
    2.2108  -18.2689    0.0000 C   0  0
    2.2077  -17.4439    0.0000 C   0  0
    2.9207  -17.0311    0.0000 C   0  0
    2.9179  -16.2069    0.0000 C   0  0
    2.2013  -15.7963    0.0000 C   0  0
    1.4861  -16.2159    0.0000 C   0  0
    1.4923  -17.0388    0.0000 C   0  0
  7  8  2  0
 15 17  1  0
 17 18  2  0
  7  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  6
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
 10 26  1  0
 11 13  2  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
  6 14  1  0
 28 29  2  0
  5  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
9.49485002168009

$$$$

          11280715512D 1   1.00000     0.00000     0

 67 70  0     1  0            999 V2000
    6.4366    0.9615    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1456    1.3905    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8898    0.1680    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8700    0.9957    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1258    2.2182    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8306    2.6470    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8108    3.4747    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5550    2.2523    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5748    1.4245    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3034    1.0300    0.0000 C   0  0  2  0  0  0           0  0  0
    9.9884    2.2866    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0082    1.4588    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3232    0.2022    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0674   -1.0202    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0476   -0.1925    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7524    0.2364    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4769   -0.1584    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4966   -0.9861    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7919   -1.4149    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7326    1.0641    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4581    0.1368    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4103   -1.1418    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6974   -1.5537    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6969   -2.3777    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4092   -2.7904    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4068   -0.3145    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6927    0.1011    0.0000 C   0  0  1  0  0  0           0  0  0
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   -0.6927    0.9242    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4061    1.3361    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4061    2.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1196    2.5717    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0208    0.9246    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  9  1  0     0  0
 12 20  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  6  1  0     0  0
 23 22  1  6     0  0
 21 23  1  0     0  0
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 21  1  1  0     0  0
  6  7  2  0     0  0
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 10 12  1  0     0  0
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 10 13  1  6     0  0
 32 41  1  0     0  0
 44 46  1  0     0  0
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 53 22  1  0     0  0
 29 30  1  0     0  0
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 30 33  1  6     0  0
 33 35  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 38 40  1  0     0  0
 41 42  1  0     0  0
 42 44  1  0     0  0
 44 43  2  0     0  0
 42 45  1  6     0  0
 46 47  1  0     0  0
 47 49  1  0     0  0
 49 48  2  0     0  0
 50 51  1  0     0  0
 51 53  1  0     0  0
 53 52  2  0     0  0
 51 54  1  6     0  0
 54 56  1  0     0  0
 55 56  2  0     0  0
 56 58  1  0     0  0
 57 55  1  0     0  0
 59 57  1  0     0  0
 58 59  2  0     0  0
 59 60  1  0     0  0
 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
 13 15  1  0     0  0
 45 64  1  0     0  0
 14 15  2  0     0  0
 64 65  1  0     0  0
 15 16  1  0     0  0
 65 66  1  0     0  0
 16 17  2  0     0  0
 22 67  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.95860731484178

><pIC50 value against TTDC00082>
6.04095860767891

$$$$

          11280715142D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    2.0292   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1125   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6375   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.4625   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.6250   -1.4500    0.0000 C   0  0  3  0  0  0           0  0  0
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    2.7667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3 10  1  0     0  0
  4 14  1  0     0  0
  5 16  1  0     0  0
  6 23  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 20  1  0     0  0
 15 41  1  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 28  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
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 25 19  2  0     0  0
 26  5  1  0     0  0
 27  5  2  0     0  0
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 29  3  2  0     0  0
 30  4  2  0     0  0
 31  6  2  0     0  0
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 33 15  2  0     0  0
 34 24  1  0     0  0
 35 18  2  0     0  0
 36 22  2  0     0  0
 37 26  1  0     0  0
 38  2  1  0     0  0
 39  2  1  0     0  0
 40  2  1  0     0  0
 41 54  1  0     0  0
 42 18  1  0     0  0
 43 22  1  0     0  0
 44 32  1  0     0  0
 45 47  2  0     0  0
 46 19  1  0     0  0
 47 48  1  0     0  0
 48 34  2  0     0  0
 23 49  1  6     0  0
 50 25  1  0     0  0
 51 37  1  0     0  0
 52 37  1  0     0  0
 53 37  1  0     0  0
 54 58  1  0     0  0
 55 44  2  0     0  0
 56 44  1  0     0  0
 57 49  1  0     0  0
 58 57  1  0     0  0
 59 46  2  0     0  0
 60 59  1  0     0  0
 61 56  2  0     0  0
 62 55  1  0     0  0
 63 61  1  0     0  0
  7 25  1  0     0  0
 60 50  2  0     0  0
 45 21  1  0     0  0
 63 62  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
7.22914798835786

$$$$

          11280715022D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
   -0.4083   -5.7292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -5.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1292   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -5.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -5.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0125   -8.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -5.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -5.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3875   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.6917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7833   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -8.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2500   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -6.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1250   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 11 13  1  1     0  0
 14 10  1  0     0  0
  6 15  1  6     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19  1  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
  3 23  1  6     0  0
 24  2  2  0     0  0
 25  4  2  0     0  0
 26  7  2  0     0  0
 14 27  1  6     0  0
 28 17  2  0     0  0
 29 20  2  0     0  0
 30 21  2  0     0  0
 31 19  1  0     0  0
 32 17  1  0     0  0
 33 20  1  0     0  0
 34 27  1  0     0  0
 35 36  1  0     0  0
 36 21  1  0     0  0
 37 18  1  0     0  0
 38 22  1  0     0  0
 39 31  1  0     0  0
 40 34  2  0     0  0
 41 34  1  0     0  0
 42 39  1  0     0  0
 43 37  2  0     0  0
 44 42  1  0     0  0
 45 43  1  0     0  0
 46 41  2  0     0  0
 47 40  1  0     0  0
 48 46  1  0     0  0
 31 23  1  0     0  0
 22  9  1  0     0  0
 45 38  2  0     0  0
 47 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.72124639904717

><pIC50 value against TTDC00082>
5.56863623584101

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    5.3281   -8.0323    0.0000 N   0  0
    4.5261   -8.2214    0.0000 C   0  0
    5.6777   -7.2761    0.0000 C   0  0  1  0  0  0
    4.5089   -6.3652    0.0000 N   0  0
    5.3167   -6.5370    0.0000 C   0  0
    3.8730   -7.7058    0.0000 C   0  0
    3.8730   -6.8808    0.0000 C   0  0
    6.5027   -7.2761    0.0000 N   0  0
    4.5203   -9.0464    0.0000 C   0  0
    6.9152   -7.9808    0.0000 C   0  0
    7.7402   -7.9808    0.0000 C   0  0
    5.8266   -5.8953    0.0000 O   0  0
    5.2250   -9.4589    0.0000 C   0  0
    6.5141   -8.7027    0.0000 O   0  0
    8.1527   -7.2589    0.0000 C   0  0
    4.3313   -5.5573    0.0000 C   0  0
    8.9719   -7.2531    0.0000 C   0  0
    5.9355   -9.0464    0.0000 F   0  0
    3.1511   -8.1183    0.0000 C   0  0
    9.3730   -6.5370    0.0000 Br  0  0
    3.1511   -6.4683    0.0000 C   0  0
    3.7984   -9.4417    0.0000 C   0  0
    8.1641   -8.6855    0.0000 C   0  0
    8.9891   -8.6855    0.0000 C   0  0
    5.2136  -10.2781    0.0000 C   0  0
    9.3902   -7.9636    0.0000 C   0  0
    2.4464   -7.7058    0.0000 C   0  0
    3.7870  -10.2667    0.0000 C   0  0
    2.4464   -6.8808    0.0000 C   0  0
    4.5031  -10.6906    0.0000 C   0  0
    6.1642   -6.6098    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  3  8  1  1
  9  2  1  0
 10  8  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 10  2  0
 15 11  1  0
 16  4  1  0
 17 15  2  0
 18 13  1  0
 19  6  2  0
 20 17  1  0
 21  7  2  0
 22  9  2  0
 23 11  2  0
 24 23  1  0
 25 13  2  0
 26 24  2  0
 27 19  1  0
 28 22  1  0
 29 27  2  0
 30 28  2  0
  4  7  1  0
 30 25  1  0
 29 21  1  0
 26 17  1  0
  3 31  1  6
M  END

><pIC50 value against TTDS00043>
6.1249387366083

><pIC50 value against TTDC00082>
5.45593195564972

$$$$

          11280715582D 1   1.00000     0.00000     0

 71 75  0     1  0            999 V2000
   -3.5208   -7.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8542  -11.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -9.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -11.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1292   -9.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2875   -9.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8500   -9.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6042  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -9.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8667  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -9.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9667   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9917   -9.3250    0.0000 C   0  0  2  0  0  0           0  0  0
   13.7167   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -10.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2750  -11.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -9.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7000   -9.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6000   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -12.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -9.9167    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.3458   -7.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958   -7.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -8.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417  -10.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5500   -8.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7833   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9792   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -8.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7292  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0917  -11.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375  -10.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333  -10.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4250   -9.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7583   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625  -12.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3917   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167  -12.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375  -13.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9750   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2167   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2667  -12.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792  -13.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792  -12.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -13.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6250   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2042   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3 10  1  0     0  0
  4 15  1  0     0  0
  5 20  1  0     0  0
  6 27  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 10 14  1  6     0  0
 15 22  1  0     0  0
 16 31  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19  2  1  0     0  0
 20 28  1  0     0  0
 15 21  1  6     0  0
 22 24  1  0     0  0
 23 14  1  0     0  0
 24 50  1  0     0  0
 25  1  1  0     0  0
 26 16  1  0     0  0
 27 12  1  0     0  0
 28 30  2  0     0  0
 29 19  2  0     0  0
 30 49  1  0     0  0
 31 13  1  0     0  0
 32  1  2  0     0  0
 33  1  2  0     0  0
 34 40  1  0     0  0
 35  4  2  0     0  0
 36  5  2  0     0  0
 37  3  2  0     0  0
 38  6  2  0     0  0
 39 25  1  0     0  0
 40 39  2  0     0  0
 17 41  1  1     0  0
 42 16  2  0     0  0
 43 18  2  0     0  0
 44 48  1  0     0  0
 45  1  1  0     0  0
 46 23  2  0     0  0
 47 24  2  0     0  0
 48 34  2  0     0  0
 49 52  2  0     0  0
 50 26  1  0     0  0
 51 18  1  0     0  0
 52 39  1  0     0  0
 53 23  1  0     0  0
 54 41  1  0     0  0
 55 19  1  0     0  0
 27 56  1  1     0  0
 31 57  1  6     0  0
 58 29  1  0     0  0
 59 54  1  0     0  0
 60 54  2  0     0  0
 61 56  1  0     0  0
 62 57  1  0     0  0
 63 61  1  0     0  0
 64 62  1  0     0  0
 65 55  2  0     0  0
 66 64  1  0     0  0
 67 63  1  0     0  0
 68 65  1  0     0  0
 69 60  1  0     0  0
 70 59  2  0     0  0
 71 69  2  0     0  0
 34 30  1  0     0  0
 44 20  2  0     0  0
  7 29  1  0     0  0
 68 58  2  0     0  0
 71 70  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.49485002168009

><pIC50 value against TTDC00082>
6.04575749056067

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    4.1750   -0.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3500    0.2333    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5625   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125    1.1833    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8125   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7750   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -3.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  3  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 13  1  0     0  0
  8 20  1  1     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26  9  2  0     0  0
 27 26  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 20  2  0     0  0
 34 20  1  0     0  0
 35 27  2  0     0  0
 36 28  2  0     0  0
 37 25  1  0     0  0
 38 33  1  0     0  0
 39 34  2  0     0  0
 40 39  1  0     0  0
  8 12  1  0     0  0
 23 35  1  0     0  0
 38 40  2  0     0  0
 25 36  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.50863830616573

><pIC50 value against TTDC00082>
9

$$$$

          11280715362D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
    2.0792    0.7125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1625   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -3.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.2167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0000    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083    2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -5.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 15  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7 20  1  0     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  4  2  0     0  0
 14 12  1  0     0  0
  1 15  1  6     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22 14  1  0     0  0
 23 21  2  0     0  0
 24 17  1  0     0  0
 25  2  2  0     0  0
 26  6  2  0     0  0
 27  7  2  0     0  0
 28  8  2  0     0  0
 29 16  1  0     0  0
 30 19  2  0     0  0
 31 17  2  0     0  0
 32 22  2  0     0  0
 33 19  1  0     0  0
 34 22  1  0     0  0
 35 29  1  0     0  0
 36  1  1  0     0  0
 37 21  1  0     0  0
 38 24  1  0     0  0
 20 39  1  1     0  0
 40 23  1  0     0  0
 41 35  1  0     0  0
 42 35  2  0     0  0
 43 45  1  0     0  0
 44 37  2  0     0  0
 45 39  1  0     0  0
 46 44  1  0     0  0
 47 42  1  0     0  0
 48 41  2  0     0  0
 49 47  2  0     0  0
 23  9  1  0     0  0
 40 46  2  0     0  0
 38 43  1  0     0  0
 48 49  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.39794000867204

><pIC50 value against TTDC00082>
5.63959594527006

$$$$

          11280715002D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   -1.5500   -2.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0458   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0458   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708   -1.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5208   -0.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4667   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8083   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7583   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7583   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7375    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7250   -5.4625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4625   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    1.7708    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  8  2  0     0  0
  5  2  2  0     0  0
  6 17  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
  9 14  1  1     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17 24  2  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 22  3  2  0     0  0
 23 12  2  0     0  0
 24 25  1  0     0  0
 25 18  1  0     0  0
 26 16  2  0     0  0
 10 27  1  1     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 21  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 25  2  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 27  1  0     0  0
 38 27  1  0     0  0
 39 30  1  0     0  0
 40 38  1  0     0  0
 41 37  1  0     0  0
 42 40  1  0     0  0
 10 13  1  0     0  0
 29 19  2  0     0  0
 42 41  1  0     0  0
 31 17  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.65757731917779

><pIC50 value against TTDC00082>
6.30980391997149

$$$$

          11280716012D 1   1.00000     0.00000     0

 83 87  0     1  0            999 V2000
    5.9360   -3.1866    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6512   -2.7756    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3593   -4.0118    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3593   -3.1884    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6512   -1.9506    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3659   -0.7096    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3613   -1.5367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0797   -1.9485    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7922   -1.5382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7947   -0.7137    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0804   -0.2995    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0769   -2.7763    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7953   -3.1888    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5044   -1.9526    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5044   -2.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7953   -4.0118    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5036   -4.4266    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5036   -5.2508    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2181   -4.0121    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2206   -3.1877    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9350   -2.7772    0.0000 C   0  0  2  0  0  0           0  0  0
   11.6497   -4.0201    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6497   -3.1915    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9350   -1.9567    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6498   -1.5425    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3637   -2.7812    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0783   -3.1956    0.0000 C   0  0  1  0  0  0           0  0  0
   13.7883   -1.9586    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7883   -2.7811    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0783   -4.0200    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5419   -4.1003    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7883   -4.4344    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0944   -4.7126    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8767   -5.2530    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6803   -5.4225    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9341   -6.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3821   -6.8228    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5785   -6.6511    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -5.8663    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5051   -3.1955    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6414   -0.7151    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3506   -0.2962    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2281   -2.7745    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5046   -3.1871    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7904   -1.9487    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7908   -2.7754    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5051   -4.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7925   -5.2600    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7919   -4.4308    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0756   -4.0196    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3638   -4.4317    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3603   -5.2609    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0767   -5.6718    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0736   -3.1880    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3600   -2.7763    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6411   -4.0198    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6405   -3.1889    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9228   -2.7771    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2054   -3.1898    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5087   -1.9473    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2058   -4.0207    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5081   -2.7780    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2277   -3.1907    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9454   -2.7789    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6582   -4.0225    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6586   -3.1916    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9461   -1.9482    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6603   -0.7114    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6597   -1.5364    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3755   -1.9482    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0941   -1.5373    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0946   -0.7123    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3766   -0.2961    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8082   -0.2961    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3765   -2.7798    0.0000 O   0  0  0  0  0  0           0  0  0
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  9 10  1  0     0  0
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 11  6  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
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 20 21  1  0     0  0
 21 23  1  0     0  0
 23 22  2  0     0  0
 21 24  1  1     0  0
 24 25  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 29 28  2  0     0  0
 27 30  1  1     0  0
 30 32  1  0     0  0
 31 32  2  0     0  0
 32 34  1  0     0  0
 46 54  1  0     0  0
 57 58  1  0     0  0
 62 63  1  0     0  0
 66 75  1  0     0  0
 43 44  1  0     0  0
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 49 50  1  0     0  0
 50 51  2  0     0  0
 51 52  1  0     0  0
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 55 57  1  0     0  0
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 63 64  1  0     0  0
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 66 65  2  0     0  0
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 67 69  1  0     0  0
 68 69  2  0     0  0
 69 70  1  0     0  0
 70 71  2  0     0  0
 71 72  1  0     0  0
 72 73  2  0     0  0
 73 68  1  0     0  0
 72 74  1  0     0  0
 43  1  1  0     0  0
 33 31  1  0     0  0
 33 76  1  0     0  0
 35 33  1  0     0  0
 76 77  2  0     0  0
 34 35  2  0     0  0
 76 78  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 20 79  1  0     0  0
 78 80  1  0     0  0
 25 41  1  0     0  0
 80 81  1  0     0  0
  4 12  1  0     0  0
 80 82  1  0     0  0
 41 42  1  0     0  0
 80 83  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.82390874094432

><pIC50 value against TTDC00082>
5.72124639904717

$$$$

  SciTegic01161211272D

104112  0  0  0  0            999 V2000
   -2.4890   -8.7308    0.0000 C   0  0
   -2.4902   -9.5581    0.0000 C   0  0
   -1.7753   -9.9710    0.0000 C   0  0
   -1.0589   -9.5577    0.0000 C   0  0
   -1.0618   -8.7271    0.0000 C   0  0
   -1.7771   -8.3180    0.0000 C   0  0
   -1.7755  -10.7960    0.0000 O   0  0
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   -1.7796   -7.4930    0.0000 C   0  0
   -2.4953   -7.0826    0.0000 C   0  0  2  0  0  0
   -3.2085   -7.4973    0.0000 N   0  0
   -2.4978   -6.2576    0.0000 C   0  0
   -1.7845   -5.8430    0.0000 O   0  0
   -3.2135   -5.8473    0.0000 N   0  0
   -3.2149   -5.0257    0.0000 C   0  0  2  0  0  0
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   -5.3520   -4.6165    0.0000 C   0  0
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    0.5422   -2.3851    0.0000 C   0  0
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   -0.3519   -3.3715    0.0000 C   0  0
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    3.9285   -2.5475    0.0000 C   0  0
    5.3525   -5.0116    0.0000 C   0  0  2  0  0  0
    6.0618   -3.7781    0.0000 O   0  0
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    5.3525   -5.8393    0.0000 C   0  0
    6.8153   -5.9211    0.0000 C   0  0
    6.0618   -6.2504    0.0000 C   0  0
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    6.9534   -7.2454    0.0000 C   0  0
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    6.6548   -8.6459    0.0000 C   0  0
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    8.2059   -5.0191    0.0000 C   0  0
    7.4919   -3.7829    0.0000 C   0  0
    8.2059   -3.3691    0.0000 C   0  0
    8.2059   -2.5468    0.0000 C   0  0
    9.6345   -5.0149    0.0000 C   0  0  2  0  0  0
   10.3480   -3.7773    0.0000 O   0  0
   10.3480   -4.6037    0.0000 C   0  0
    9.6345   -5.8426    0.0000 C   0  0
   10.3480   -6.2537    0.0000 C   0  0
   10.3480   -7.0773    0.0000 O   0  0
   11.7758   -4.6006    0.0000 C   0  0  2  0  0  0
   12.4899   -5.8422    0.0000 O   0  0
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   11.7758   -3.7783    0.0000 C   0  0
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   12.4899   -3.3645    0.0000 C   0  0
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   13.9190   -3.3699    0.0000 C   0  0
   13.9206   -2.5449    0.0000 C   0  0
   13.2055   -2.1310    0.0000 C   0  0
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    8.9204   -2.1343    0.0000 C   0  0
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    6.7754   -5.0143    0.0000 N   0  0
    8.9190   -4.6042    0.0000 N   0  0
   11.0581   -5.8406    0.0000 O   0  0
   11.0628   -5.0156    0.0000 N   0  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  6
 16 25  1  6
  6  1  1  0
 25 26  2  0
 76 84  1  0
 27 29  1  0
 29 28  2  0
 27 30  1  1
 30 34  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 35 37  1  0
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 86 42  2  0
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 44 46  1  0
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 50 52  1  0
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 74 76  1  0
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 77 79  1  0
 78 79  2  0
 79 80  1  0
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 81 82  1  0
 82 83  2  0
 83 78  1  0
 11 13  1  0
  1  2  2  0
 85 86  1  0
 13 14  2  0
 86 87  1  0
  3  7  1  0
 87 88  2  0
 13 15  1  0
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 15 16  1  0
 89 90  2  0
 90 85  1  0
  3  4  2  0
  1  8  1  0
 67 91  1  0
 15 18  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
  5  9  1  0
  4  5  1  0
 19 20  2  0
  6 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 29 94  1  0
 94 35  1  0
 37 98  1  0
 98 44  1  0
 46 99  1  0
 99 50  1  0
 95 43  1  0
 49 95  1  0
100 54  1  0
 57100  1  0
 93 31  1  0
 34 93  1  0
 52101  1  0
101 62  1  0
 43 96  1  0
 64102  1  0
102 68  1  0
 92 27  1  0
 92 25  1  0
 72103  1  0
 43 97  2  0
 70104  1  0
104 74  1  0
M  END

><pIC50 value against TTDS00043>
7

><pIC50 value against TTDC00082>
7.5

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    4.7147   -7.8597    0.0000 N   0  0
    3.9184   -8.0488    0.0000 C   0  0
    5.0698   -7.1149    0.0000 C   0  0  2  0  0  0
    3.9070   -6.1927    0.0000 N   0  0
    4.7089   -6.3760    0.0000 C   0  0
    3.2653   -7.5446    0.0000 C   0  0
    6.3130   -7.8196    0.0000 C   0  0
    3.2653   -6.7083    0.0000 C   0  0
    5.8947   -7.1035    0.0000 N   0  0
    3.9070   -8.8737    0.0000 C   0  0
    7.1379   -7.8082    0.0000 C   0  0
    5.2131   -5.7287    0.0000 O   0  0
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    4.6116   -9.2861    0.0000 C   0  0
    5.9005   -8.5300    0.0000 O   0  0
    3.7179   -5.3964    0.0000 C   0  0
    6.9603   -6.5134    0.0000 I   0  0
    5.3334   -8.8851    0.0000 F   0  0
    2.5493   -7.9571    0.0000 C   0  0
    2.5493   -6.2958    0.0000 C   0  0
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    1.8389   -6.7197    0.0000 C   0  0
    8.7877   -7.8024    0.0000 C   0  0
    3.8898  -10.5235    0.0000 C   0  0
    5.5452   -6.4406    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  9  1  0
  8  6  1  0
  3  9  1  6
 10  2  1  0
 11  7  1  0
 12  5  2  0
 13 11  1  0
 14 10  1  0
 15  7  2  0
 16  4  1  0
 17 13  1  0
 18 14  1  0
 19  6  2  0
 20  8  2  0
 21 11  2  0
 22 10  2  0
 23 13  2  0
 24 14  2  0
 25 19  1  0
 26 21  1  0
 27 22  1  0
 28 25  2  0
 29 26  2  0
 30 27  2  0
  4  8  1  0
 24 30  1  0
 28 20  1  0
 29 23  1  0
  3 31  1  1
M  END

><pIC50 value against TTDS00043>
5.42021640338319

><pIC50 value against TTDC00082>
5.42021640338319

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
    8.9000   -9.3542    0.0000 O   0  0
    8.0750   -9.3542    0.0000 S   0  0
    8.4875  -10.0686    0.0000 O   0  0
    3.7944   -6.0583    0.0000 C   0  0
    3.7932   -6.8857    0.0000 C   0  0
    4.5081   -7.2985    0.0000 C   0  0
    5.2245   -6.8852    0.0000 C   0  0
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    4.5063   -5.6455    0.0000 C   0  0
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    6.6534   -6.8829    0.0000 C   0  0
    7.3686   -7.2943    0.0000 N   0  0
    8.0824   -6.8807    0.0000 C   0  0
    8.7975   -7.2921    0.0000 C   0  0
    8.0811   -6.0557    0.0000 O   0  0
    8.7944   -8.1178    0.0000 C   0  0
    9.5086   -8.5290    0.0000 C   0  0
   10.2234   -8.1154    0.0000 C   0  0
   10.2195   -7.2861    0.0000 C   0  0
    9.5046   -6.8785    0.0000 C   0  0
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    6.6530   -9.3505    0.0000 C   0  0
    5.9385   -9.7614    0.0000 C   0  0
    5.9369  -10.5872    0.0000 C   0  0
    7.3674  -10.5873    0.0000 C   0  0
    6.6578  -11.0001    0.0000 C   0  0
    6.8310  -11.8026    0.0000 N   0  0
    7.6478  -11.8858    0.0000 S   0  0
    7.9793  -11.1347    0.0000 N   0  0
   10.9391   -8.5258    0.0000 Br  0  0
    5.9409   -8.1216    0.0000 C   0  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
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 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
 10 32  1  1
M  END

><pIC50 value against TTDS00043>
6.3

><pIC50 value against TTDC00082>
7.2

$$$$

          11280715012D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
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   -1.2333   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2167   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417   -2.1667    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2333   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0625   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.2417    0.0000 C   0  0  2  0  0  0           0  0  0
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   -0.9958   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.6417   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9125   -6.0750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    1.3083    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  7  2  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
  8 13  1  1     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 25  2  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21  3  1  0     0  0
 22  2  2  0     0  0
 12 23  1  1     0  0
 24 11  2  0     0  0
 25 26  1  0     0  0
 26 18  1  0     0  0
 27 15  2  0     0  0
 28 20  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 31 23  1  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 26  2  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 28  1  0     0  0
 38 29  1  0     0  0
 39 31  2  0     0  0
 40 31  1  0     0  0
 41 40  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 12 16  1  0     0  0
 30 19  2  0     0  0
 43 42  2  0     0  0
 32 17  1  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.76955107862173

><pIC50 value against TTDC00082>
7.46852108295774

$$$$

          11280715152D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
   13.1417   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4375   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6167    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6125    1.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9042    1.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    9.6792    1.1458    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6792   -0.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4417   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3375   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1542    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250    2.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4250    0.9333    0.0000 C   0  0  2  0  0  0           0  0  0
   11.6542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5667    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3292    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8500   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0375   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0917   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3292   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9167   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9125    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1500    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5625   -0.1875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.3292   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3167    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5542    2.6708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.9292   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292    2.1125    0.0000 H   0  0  0  0  0  0           0  0  0
    9.9875    0.3833    0.0000 H   0  0  0  0  0  0           0  0  0
    7.8167    0.3833    0.0000 H   0  0  0  0  0  0           0  0  0
    8.3917    3.0083    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 26  2  0     0  0
 16 24  1  0     0  0
 17 23  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 25  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 31  1  0     0  0
 27  2  2  0     0  0
 28  4  2  0     0  0
 29  8  1  0     0  0
 30 20  2  0     0  0
 31 29  1  0     0  0
 32 16  1  0     0  0
 33 26  1  0     0  0
 34 37  1  0     0  0
 35 15  1  0     0  0
 36 20  1  0     0  0
 37 33  2  0     0  0
 38  1  1  0     0  0
 39 34  1  0     0  0
 40 13  2  0     0  0
 41 18  2  0     0  0
 42 40  1  0     0  0
 43 42  2  0     0  0
  6 44  1  1     0  0
  7 45  1  6     0  0
 17 46  1  1     0  0
 16 47  1  6     0  0
  9 18  1  0     0  0
 43 41  1  0     0  0
 16 22  1  0     0  0
 17 21  1  0     0  0
 32 17  1  0     0  0
 34 19  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.43415218132648

><pIC50 value against TTDC00082>
5.98338445244282

$$$$

          11280715222D 1   1.00000     0.00000     0

 49 51  0     1  0            999 V2000
    2.9375   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2417   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5250   -2.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6292   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -2.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4000   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8875   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 17  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13 15  1  0     0  0
 10 14  1  1     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
  5 17  1  1     0  0
 18 16  1  0     0  0
 19  4  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24  1  2  0     0  0
 25  3  2  0     0  0
 26  6  2  0     0  0
 16 27  1  6     0  0
 28 13  2  0     0  0
 29 18  2  0     0  0
 30 21  2  0     0  0
 31 22  2  0     0  0
 32 18  1  0     0  0
 33 21  1  0     0  0
 34 22  1  0     0  0
 35 27  1  0     0  0
 36  2  1  0     0  0
 12 37  1  6     0  0
 38 19  1  0     0  0
 39 23  1  0     0  0
 40 35  2  0     0  0
 41 35  1  0     0  0
 42 37  1  0     0  0
 43 42  1  0     0  0
 44 38  2  0     0  0
 45 43  1  0     0  0
 46 44  1  0     0  0
 47 41  2  0     0  0
 48 40  1  0     0  0
 49 47  1  0     0  0
 23  8  1  0     0  0
 46 39  2  0     0  0
 49 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.55284196865778

><pIC50 value against TTDC00082>
9.1249387366083

$$$$

          11280715582D 1   1.00000     0.00000     0

 70 75  0     1  0            999 V2000
    9.1750   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -4.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4292   -5.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6250   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.6250    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -9.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2000   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2750   -9.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4292   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2750   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0542   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8000   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8500   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0792   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5667  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2500   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
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  4 11  1  1     0  0
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 15  5  1  0     0  0
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 23  7  1  0     0  0
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 25 19  2  0     0  0
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 27  1  2  0     0  0
  5 28  1  6     0  0
 29  6  2  0     0  0
 30  7  2  0     0  0
 31 13  2  0     0  0
 32 15  2  0     0  0
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 34 22  2  0     0  0
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 39 15  1  0     0  0
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 42  2  1  0     0  0
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 44 24  2  0     0  0
 23 45  1  6     0  0
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 48 35  2  0     0  0
 49 35  1  0     0  0
 50 36  2  0     0  0
 51 36  1  0     0  0
 52 37  2  0     0  0
 53 57  1  0     0  0
 54 41  2  0     0  0
 55 41  1  0     0  0
 56 45  1  0     0  0
 57 56  1  0     0  0
 58 43  2  0     0  0
 59 44  1  0     0  0
 60 58  1  0     0  0
 61 59  2  0     0  0
 62 48  1  0     0  0
 63 50  1  0     0  0
 64 51  2  0     0  0
 65 49  2  0     0  0
 66 55  2  0     0  0
 67 54  1  0     0  0
 68 64  1  0     0  0
 69 66  1  0     0  0
 70 65  1  0     0  0
 69 67  2  0     0  0
 25  9  1  0     0  0
 46 60  2  0     0  0
 52 61  1  0     0  0
 63 68  2  0     0  0
 62 70  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.21467016498923

><pIC50 value against TTDC00082>
8.65757731917779

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
    6.9126  -25.0728    0.0000 C   0  0
    6.5045  -24.3607    0.0000 C   0  0
    6.0919  -25.0702    0.0000 C   0  0
    8.2244  -27.1299    0.0000 O   0  0
    8.6407  -26.4178    0.0000 S   0  0
    7.8159  -26.4132    0.0000 O   0  0
    4.3626  -23.1239    0.0000 C   0  0
    4.3615  -23.9507    0.0000 C   0  0
    5.0759  -24.3634    0.0000 C   0  0
    5.7919  -23.9503    0.0000 C   0  0
    5.7891  -23.1202    0.0000 C   0  0
    5.0741  -22.7113    0.0000 C   0  0
    7.2201  -23.9480    0.0000 C   0  0  2  0  0  0
    7.9347  -24.3592    0.0000 N   0  0
    8.6481  -23.9458    0.0000 C   0  0
    9.3628  -24.3569    0.0000 C   0  0
    8.6468  -23.1213    0.0000 O   0  0
    9.3597  -25.1821    0.0000 C   0  0
   10.0736  -25.5932    0.0000 C   0  0
   10.7880  -25.1797    0.0000 C   0  0
   10.7840  -24.3510    0.0000 C   0  0
   10.0696  -23.9436    0.0000 C   0  0
    8.6451  -25.5935    0.0000 N   0  0
    3.6486  -22.7117    0.0000 Cl  0  0
   11.5031  -25.5900    0.0000 Cl  0  0
    9.3575  -26.8311    0.0000 C   0  0
   10.7814  -27.6574    0.0000 C   0  0
   10.7799  -26.8286    0.0000 C   0  0
   10.0666  -26.4193    0.0000 C   0  0
   10.0658  -28.0688    0.0000 C   0  0
    9.3489  -27.6545    0.0000 C   0  0
    7.2194  -23.1205    0.0000 C   0  0
    7.9327  -22.7071    0.0000 O   0  0
    6.5047  -22.7094    0.0000 O   0  0
    8.7333  -28.2083    0.0000 N   0  0
    9.8933  -28.8786    0.0000 N   0  0
    9.0698  -28.9650    0.0000 S   0  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
  5  4  2  0
 20 21  1  0
 11 12  2  0
 21 22  2  0
 22 16  1  0
 12  7  1  0
 18 23  1  0
 10  2  1  0
  7 24  1  0
  6  5  2  0
 20 25  1  0
 23  5  1  0
  2 13  1  0
  5 26  1  0
 26 31  1  0
  7  8  2  0
 30 27  1  0
 13 14  1  0
 27 28  2  0
 28 29  1  0
 29 26  2  0
 30 31  1  0
 14 15  1  0
  8  9  1  0
 15 16  1  0
  2  1  1  0
 15 17  2  0
 31 35  2  0
 35 37  1  0
 37 36  1  0
 36 30  2  0
  9 10  2  0
 16 18  2  0
  3  2  1  0
 32 33  1  0
 32 34  2  0
 13 32  1  1
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
5.4

$$$$

          11280715182D 1   1.00000     0.00000     0

 65 69  0     1  0            999 V2000
    8.5417   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8000   -5.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.9167   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.4167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.4250   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5667   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.3417   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1667   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.2167   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.7417   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4 23  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15 25  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 38  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 18  1  0     0  0
 22  4  1  0     0  0
 17 23  1  1     0  0
 24 14  1  0     0  0
 25  8  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28  1  2  0     0  0
 29  3  2  0     0  0
  6 30  1  6     0  0
 31  7  2  0     0  0
 32  8  2  0     0  0
 33 18  2  0     0  0
 34 19  2  0     0  0
 35 20  2  0     0  0
 36 24  2  0     0  0
 37 26  1  0     0  0
 38 52  1  0     0  0
 39 19  1  0     0  0
 40 20  1  0     0  0
 41 24  1  0     0  0
 42 30  1  0     0  0
 43  2  1  0     0  0
 44 11  2  0     0  0
 45 16  2  0     0  0
 46 22  1  0     0  0
 47 26  2  0     0  0
 25 48  1  6     0  0
 49 27  1  0     0  0
 50 37  1  0     0  0
 51 37  2  0     0  0
 52 56  1  0     0  0
 53 42  1  0     0  0
 54 42  2  0     0  0
 55 48  1  0     0  0
 56 55  1  0     0  0
 57 58  2  0     0  0
 58 44  1  0     0  0
 59 46  2  0     0  0
 60 47  1  0     0  0
 61 59  1  0     0  0
 62 60  2  0     0  0
 63 54  1  0     0  0
 64 53  2  0     0  0
 65 63  2  0     0  0
 64 65  1  0     0  0
 27 12  1  0     0  0
 49 61  2  0     0  0
 45 57  1  0     0  0
 51 62  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.60205999132796

><pIC50 value against TTDC00082>
7

$$$$

  SciTegic01161211262D

104112  0  0  0  0            999 V2000
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   -2.6479   -9.2206    0.0000 C   0  0
   -1.9331   -9.6335    0.0000 C   0  0
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    5.2010   -0.5496    0.0000 N   0  0
    2.3359   -4.6738    0.0000 N   0  0
    4.4793   -4.2637    0.0000 N   0  0
    7.3106   -5.7706    0.0000 N   0  0
    6.6180   -4.6769    0.0000 N   0  0
    8.7618   -4.2669    0.0000 N   0  0
   10.9009   -5.5033    0.0000 O   0  0
   10.9056   -4.6783    0.0000 N   0  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  6
 16 25  1  0
  6  1  1  0
 25 26  2  0
 76 84  1  0
 27 29  1  0
 29 28  2  0
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 87 88  2  0
 13 15  1  0
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 15 16  1  0
 89 90  2  0
 90 85  1  0
  3  4  2  0
 67 91  1  0
  1  8  1  0
 15 18  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
  5  9  1  0
  4  5  1  0
 19 20  2  0
  6 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 29 94  1  0
 94 35  1  0
 37 98  1  0
 98 44  1  0
 46 99  1  0
 99 50  1  0
 95 43  1  0
 49 95  1  0
100 54  1  0
 57100  1  0
 93 31  1  0
 34 93  1  0
 52101  1  0
101 62  1  0
 43 96  1  0
 64102  1  0
102 68  1  0
 92 27  1  0
 92 25  1  0
 72103  1  0
 43 97  2  0
 70104  1  0
104 74  1  0
M  END

><pIC50 value against TTDS00043>
6.7

><pIC50 value against TTDC00082>
7.82390874094432

$$$$

  SciTegic01161211252D

 85 88  0  0  0  0            999 V2000
    2.6792   -2.1042    0.0000 S   0  0
   13.2417   -7.2375    0.0000 C   0  0
   13.9750   -6.8500    0.0000 C   0  0  2  0  0  0
    7.9542   -8.5292    0.0000 C   0  0
   12.5417   -6.7917    0.0000 N   0  0
   -0.3333   -6.3042    0.0000 C   0  0
    1.7917   -6.8042    0.0000 C   0  0
    8.2500   -6.6292    0.0000 C   0  0
   -0.9750   -8.3167    0.0000 C   0  0
   11.8167   -7.1792    0.0000 C   0  0  2  0  0  0
   10.3792   -7.1292    0.0000 C   0  0
   11.1167   -6.7417    0.0000 N   0  0
    9.0167   -9.3375    0.0000 N   0  0
    0.3625   -6.7500    0.0000 N   0  0
    8.7875   -8.5417    0.0000 C   0  0
    8.9500   -7.0750    0.0000 N   0  0
    2.5250   -6.4167    0.0000 N   0  0
   -1.0708   -6.6625    0.0000 C   0  0
   14.6792   -7.2917    0.0000 C   0  0
   -1.7958   -6.2792    0.0000 C   0  0
    7.5167   -7.0167    0.0000 C   0  0  1  0  0  0
    1.0917   -6.3625    0.0000 C   0  0  1  0  0  0
   -1.0875   -7.5542    0.0000 N   0  0
    3.9542   -6.4667    0.0000 C   0  0
    7.6875   -9.3042    0.0000 C   0  0
   11.7792   -8.0042    0.0000 C   0  0
    7.4875   -7.8500    0.0000 C   0  0
    6.8167   -6.5792    0.0000 N   0  0
   -2.4833   -6.7250    0.0000 C   0  0
    6.0917   -6.9667    0.0000 C   0  0
   11.9667   -8.8125    0.0000 C   0  0
    4.6542   -6.9125    0.0000 N   0  0
    9.6792   -6.6875    0.0000 C   0  0  1  0  0  0
    3.3875   -1.6875    0.0000 O   0  0
    3.0542   -2.8417    0.0000 O   0  0
    8.3417   -9.8042    0.0000 C   0  0
    3.2292   -6.8542    0.0000 C   0  0  2  0  0  0
    1.8500   -2.1042    0.0000 O   0  0
    2.6750   -1.2792    0.0000 O   0  0
   13.9667   -6.0167    0.0000 C   0  0
   -0.1958   -8.6000    0.0000 O   0  0
   13.2375   -8.0625    0.0000 O   0  0
   -1.6083   -8.8500    0.0000 O   0  0
   -0.3250   -5.4917    0.0000 O   0  0
    8.2875   -5.8042    0.0000 O   0  0
    1.7625   -7.6292    0.0000 O   0  0
   10.3542   -7.9542    0.0000 O   0  0
    1.1250   -5.5292    0.0000 C   0  0
   14.6417   -8.1167    0.0000 O   0  0
    3.9875   -5.6417    0.0000 O   0  0
   -3.2375   -6.3500    0.0000 O   0  0
    6.0542   -7.7917    0.0000 O   0  0
   11.3667   -9.3792    0.0000 O   0  0
   -0.0583   -9.4125    0.0000 C   0  0
    5.3917   -6.5250    0.0000 C   0  0
   15.4042   -6.9042    0.0000 N   0  0
    2.5667   -3.5167    0.0000 C   0  0
    1.6042   -4.8625    0.0000 C   0  0
   -2.4958   -7.4917    0.0000 O   0  0
   12.7625   -9.0500    0.0000 O   0  0
   14.4667   -5.3542    0.0000 C   0  0
    1.2667   -4.1042    0.0000 C   0  0
    2.4292   -4.9417    0.0000 C   0  0
    1.7417   -3.4292    0.0000 C   0  0
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    3.1917   -7.6792    0.0000 C   0  0
    8.2375  -10.6292    0.0000 C   0  0
   -0.6833   -9.9417    0.0000 C   0  0
    0.7250   -9.6917    0.0000 C   0  0
   -0.0958  -10.2417    0.0000 C   0  0
   14.1417   -4.5917    0.0000 C   0  0
   15.2875   -5.4542    0.0000 C   0  0
    3.6292   -8.3792    0.0000 C   0  0
    9.8917   -5.0792    0.0000 C   0  0
    3.2500   -9.1125    0.0000 C   0  0
    9.3542   -4.4542    0.0000 C   0  0
    6.8167  -10.4417    0.0000 C   0  0
    9.6292   -3.6750    0.0000 C   0  0
    3.4625   -9.9042    0.0000 C   0  0
    7.4750  -10.9500    0.0000 C   0  0
   15.7875   -4.7917    0.0000 C   0  0
   14.6375   -3.9375    0.0000 C   0  0
   15.4542   -4.0292    0.0000 C   0  0
  2  5  1  0
  3  2  1  0
  4 27  1  0
  5 10  1  0
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  7 22  1  0
  8 21  1  0
  9 23  1  0
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 16  8  1  0
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 34  1  1  0
 35  1  1  0
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 38  1  2  0
 39  1  2  0
  3 40  1  1
 41  9  1  0
 42  2  2  0
 43  9  2  0
 44  6  2  0
 45  8  2  0
 46  7  2  0
 47 11  2  0
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 50 24  2  0
 51 29  2  0
 52 30  2  0
 53 31  2  0
 54 41  1  0
 55 32  1  0
 56 19  1  0
 57 35  1  0
 58 63  2  0
 59 29  1  0
 60 31  1  0
 61 40  1  0
 62 64  2  0
 63 65  1  0
 64 57  1  0
 65 57  2  0
 66 25  1  0
 33 67  1  1
 37 68  1  6
 69 36  1  0
 70 54  1  0
 71 54  1  0
 72 54  1  0
 73 61  1  0
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 76 67  1  0
 77 75  1  0
 78 76  1  0
 79 66  2  0
 80 78  1  0
 81 77  1  0
 82 79  1  0
 83 74  1  0
 84 73  2  0
 85 83  2  0
 58 62  1  0
 36 13  1  0
 69 82  2  0
 84 85  1  0
M  END

><pIC50 value against TTDS00043>
8

><pIC50 value against TTDC00082>
8

$$$$

          11280715142D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    4.0875   -1.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2625   -0.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1250    0.2083    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6875   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
  5 12  1  1     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 12  2  0     0  0
 22 19  1  0     0  0
 23 22  2  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 21  1  0     0  0
 34 25  2  0     0  0
 35 23  1  0     0  0
 36 27  1  0     0  0
 37 24  2  0     0  0
 38 37  1  0     0  0
 39 32  1  0     0  0
 40 31  2  0     0  0
 41 39  2  0     0  0
  5 11  1  0     0  0
 40 41  1  0     0  0
 33 38  2  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.60205999132796

><pIC50 value against TTDC00082>
6.09151498112135

$$$$

  SciTegic01161211242D

 38 41  0  0  0  0            999 V2000
   -4.7681  -22.8083    0.0000 C   0  0
   -4.7693  -23.6357    0.0000 C   0  0
   -4.0544  -24.0485    0.0000 C   0  0
   -3.3380  -23.6352    0.0000 C   0  0
   -3.3409  -22.8047    0.0000 C   0  0
   -4.0562  -22.3955    0.0000 C   0  0
   -2.6229  -24.0466    0.0000 C   0  0
   -1.9091  -23.6329    0.0000 C   0  0  2  0  0  0
   -1.1939  -24.0443    0.0000 N   0  0
   -1.9104  -22.8079    0.0000 C   0  0
   -0.4801  -23.6307    0.0000 C   0  0
    0.2350  -24.0421    0.0000 C   0  0
   -0.4814  -22.8057    0.0000 O   0  0
    0.2319  -24.8677    0.0000 C   0  0
    0.9461  -25.2790    0.0000 C   0  0
    1.6609  -24.8654    0.0000 C   0  0
    1.6570  -24.0361    0.0000 C   0  0
    0.9421  -23.6285    0.0000 C   0  0
   -1.1959  -22.3913    0.0000 O   0  0
   -2.6248  -22.3935    0.0000 O   0  0
   -0.4832  -25.2793    0.0000 N   0  0
   -0.4843  -26.1043    0.0000 S   0  0
   -1.1993  -26.5158    0.0000 C   0  0
   -1.9095  -26.1005    0.0000 C   0  0
   -2.6240  -26.5114    0.0000 C   0  0
   -2.6256  -27.3372    0.0000 C   0  0
    0.2250  -25.6875    0.0000 O   0  0
   -0.2750  -26.9000    0.0000 O   0  0
   -5.4827  -22.3960    0.0000 F   0  0
   -4.0587  -21.5705    0.0000 Br  0  0
    2.3766  -25.2758    0.0000 Cl  0  0
   -1.1894  -27.3383    0.0000 C   0  0
   -1.9047  -27.7501    0.0000 C   0  0
   -1.9058  -28.5708    0.0000 N   0  0
   -1.1933  -28.9861    0.0000 C   0  0
   -0.4780  -28.5744    0.0000 C   0  0
   -0.4752  -27.7474    0.0000 N   0  0
    2.3693  -23.6200    0.0000 Cl  0  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 33  1  0
 32 23  1  0
 11 13  2  0
 22 27  2  0
  1  2  2  0
 22 28  2  0
 12 14  2  0
  1 29  1  0
  4  7  1  0
  6 30  1  0
 14 15  1  0
 16 31  1  0
 32 33  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 18 12  1  0
 17 38  1  0
M  END

><pIC50 value against TTDS00043>
8.2

><pIC50 value against TTDC00082>
6.8

$$$$

          11280715012D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.8667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  4  1  0     0  0
 25 23  2  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
 30 15  1  0     0  0
 31 16  2  0     0  0
 32 19  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 52  1  0     0  0
 37 25  1  0     0  0
 38 44  1  0     0  0
 39 19  1  0     0  0
 40 30  1  0     0  0
 41 38  1  0     0  0
 42 37  2  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 45 42  1  0     0  0
 46 17  1  0     0  0
 20 47  1  6     0  0
 48 22  1  0     0  0
 49 34  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 56  1  0     0  0
 53 40  1  0     0  0
 54 40  2  0     0  0
 55 47  1  0     0  0
 56 55  1  0     0  0
 57 46  2  0     0  0
 58 57  1  0     0  0
 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
  6 22  1  0     0  0
 48 58  2  0     0  0
 45 38  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.76955107862173

><pIC50 value against TTDC00082>
7.18708664335714

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    8.5417   -5.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -3.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0792   -3.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3042   -3.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0792   -5.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7375   -5.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -2.7250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8250   -4.0417    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3167   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3167   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1167   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7167   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5500   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.9667    0.0000 H   0  0  0  0  0  0           0  0  0
    5.9292   -2.8625    0.0000 H   0  0  0  0  0  0           0  0  0
    5.3875   -4.5917    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2167   -4.5917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11 13  1  0     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17  7  1  0     0  0
 18  1  1  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  7  1  0     0  0
 22 12  2  0     0  0
 23 10  1  0     0  0
 24 18  1  0     0  0
 25 32  1  0     0  0
 26 12  1  0     0  0
 27 21  1  0     0  0
 28  1  1  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 27  1  0     0  0
 35 34  1  0     0  0
 36 34  2  0     0  0
 37 36  1  0     0  0
 38 35  2  0     0  0
 39 37  2  0     0  0
 10 40  1  6     0  0
  6 41  1  1     0  0
  5 42  1  6     0  0
 11 43  1  1     0  0
 25 33  2  0     0  0
 10 16  1  0     0  0
 15 11  1  0     0  0
 11 23  1  0     0  0
 39 38  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.30102999566398

><pIC50 value against TTDC00082>
5.46673648322129

$$$$

  SciTegic10121214042D

 33 36  0  0  0  0            999 V2000
    2.2859   -4.8355    0.0000 C   0  0
    3.0823   -4.6464    0.0000 N   0  0
    3.4375   -3.8901    0.0000 C   0  0  2  0  0  0
    2.2745   -2.9792    0.0000 N   0  0
    3.0766   -3.1511    0.0000 C   0  0
    1.6328   -4.3198    0.0000 C   0  0
    1.6328   -3.4948    0.0000 C   0  0
    2.2745   -5.6547    0.0000 C   0  0
    4.2625   -3.8901    0.0000 N   0  0
    4.6808   -4.5948    0.0000 C   0  0
    3.5808   -2.5094    0.0000 O   0  0
    2.9792   -6.0730    0.0000 C   0  0
    4.2683   -5.3167    0.0000 O   0  0
    5.5058   -4.5948    0.0000 C   0  0
    5.9183   -5.2995    0.0000 C   0  0
    2.0855   -2.1714    0.0000 C   0  0
    6.7433   -5.2937    0.0000 C   0  0
    3.7011   -5.6605    0.0000 F   0  0
    0.9167   -4.7323    0.0000 C   0  0
    7.1672   -6.0042    0.0000 C   0  0
    0.9167   -3.0823    0.0000 C   0  0
    1.5526   -6.0558    0.0000 C   0  0
    7.9922   -5.9870    0.0000 O   0  0
    5.9355   -6.7261    0.0000 C   0  0
    5.5172   -6.0214    0.0000 C   0  0
    2.9792   -6.8922    0.0000 C   0  0
    6.7605   -6.7261    0.0000 C   0  0
    8.3933   -5.2766    0.0000 C   0  0
    0.2062   -4.3198    0.0000 C   0  0
    1.5526   -6.8808    0.0000 C   0  0
    0.2062   -3.4948    0.0000 C   0  0
    2.2573   -7.3047    0.0000 C   0  0
    3.9231   -3.2231    0.0000 H   0  0
  2  1  2  0
  3  2  1  0
  4  7  1  0
  5  3  1  0
  6  1  1  0
  7  6  1  0
  8  1  1  0
  3  9  1  6
 10  9  1  0
 11  5  2  0
 12  8  1  0
 13 10  2  0
 14 10  1  0
 15 14  1  0
 16  4  1  0
 17 15  1  0
 18 12  1  0
 19  6  2  0
 20 17  2  0
 21  7  2  0
 22  8  2  0
 23 20  1  0
 24 25  1  0
 25 15  2  0
 26 12  2  0
 27 24  2  0
 28 23  1  0
 29 19  1  0
 30 22  1  0
 31 29  2  0
 32 30  2  0
  5  4  1  0
 32 26  1  0
 31 21  1  0
 27 20  1  0
  3 33  1  1
M  END

><pIC50 value against TTDS00043>
6.34678748622466

><pIC50 value against TTDC00082>
5.82390874094432

$$$$

          11280715172D 1   1.00000     0.00000     0

 46 52  0     1  0            999 V2000
    5.2625   -4.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2042   -4.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -4.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8875   -3.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1542   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4750   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6250   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -4.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5417   -3.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7792   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1625   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -4.6875    0.0000 H   0  0  0  0  0  0           0  0  0
    0.2125   -2.8375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5292   -2.8167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9417   -5.6250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 26  1  0     0  0
 16 22  1  0     0  0
 17 20  1  0     0  0
 18 13  2  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23  2  2  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 32  1  0     0  0
 27  4  2  0     0  0
 28 15  2  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 33  1  1  0     0  0
 34 13  1  0     0  0
 35 18  1  0     0  0
 36 29  2  0     0  0
 37 29  1  0     0  0
 38 34  2  0     0  0
 39 38  1  0     0  0
 40 37  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 16 43  1  1     0  0
 17 44  1  6     0  0
  8 45  1  1     0  0
  7 46  1  6     0  0
  9 18  1  0     0  0
 31 26  1  0     0  0
 35 39  2  0     0  0
 17 21  1  0     0  0
 16 19  1  0     0  0
 30 17  1  0     0  0
 41 42  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.46852108295775

><pIC50 value against TTDC00082>
5.76955107862173

$$$$

          11280715142D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    4.5292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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 61 59  2  0     0  0
 58 48  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.69897000433602

><pIC50 value against TTDC00082>
7.03151705144607

$$$$

          11280715212D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
   -0.2458   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0000    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
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 11  6  1  0     0  0
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 40 39  1  0     0  0
 36 28  2  0     0  0
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 37 35  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.03621217265444

><pIC50 value against TTDC00082>
6.39794000867204

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
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 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
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 18  1  1  0     0  0
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 25  3  2  0     0  0
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 60 53  2  0     0  0
 61 59  2  0     0  0
  6 21  1  0     0  0
 47 58  2  0     0  0
 44 39  1  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5

><pIC50 value against TTDC00082>
6.53760200210104

$$$$

          11280715582D 1   1.00000     0.00000     0

 82 85  0     1  0            999 V2000
    2.1917   -6.4917    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1583   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875   -2.8042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7250   -3.2000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.7917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3542   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5042   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.8958   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3625   -6.5000    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.8042   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6250   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.9417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -7.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4583   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5042   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.7667   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8292   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.1125   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0375   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2042   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9917   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
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  4  7  1  0     0  0
  5 26  1  0     0  0
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  8 15  1  0     0  0
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 10 32  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
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 16  5  2  0     0  0
  6 17  1  1     0  0
 18  9  1  0     0  0
 15 19  1  1     0  0
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 21 36  1  0     0  0
 22 13  1  0     0  0
 23  6  1  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 20 26  1  1     0  0
 27 30  1  0     0  0
 28 17  1  0     0  0
 29 19  1  0     0  0
 30 53  1  0     0  0
 31 21  1  0     0  0
 32 18  1  0     0  0
 33  1  1  0     0  0
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 35 23  1  0     0  0
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 37  1  2  0     0  0
 38  1  2  0     0  0
 39  2  2  0     0  0
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 41  4  2  0     0  0
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 60  3  1  0     0  0
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 81 70  2  0     0  0
 82 80  2  0     0  0
 56 61  1  0     0  0
 34 11  1  0     0  0
 69 79  2  0     0  0
 81 82  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.45593195564972

><pIC50 value against TTDC00082>
8.85387196432176

$$$$

          11280715182D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    8.4625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -4.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7375   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7167   -4.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8500   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.9125   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.6667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7 11  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 15  1  0     0  0
 12  3  2  0     0  0
  4 13  1  1     0  0
 14 22  1  0     0  0
 15  6  1  0     0  0
 16 35  1  0     0  0
 17  5  1  0     0  0
 18 16  1  0     0  0
 19  3  1  0     0  0
 15 20  1  1     0  0
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 22  8  1  0     0  0
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 26  1  2  0     0  0
  5 27  1  6     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
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 34 23  1  0     0  0
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 36 17  1  0     0  0
 37 21  1  0     0  0
 38 27  1  0     0  0
 39  2  1  0     0  0
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 42 24  1  0     0  0
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 22 45  1  6     0  0
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 47 34  1  0     0  0
 48 34  2  0     0  0
 49 53  1  0     0  0
 50 38  2  0     0  0
 51 38  1  0     0  0
 52 45  1  0     0  0
 53 52  1  0     0  0
 54 40  2  0     0  0
 55 44  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 51  2  0     0  0
 59 50  1  0     0  0
 60 58  1  0     0  0
 60 59  2  0     0  0
 25 10  1  0     0  0
 46 56  2  0     0  0
 48 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.32790214206428

><pIC50 value against TTDC00082>
8.95860731484177

$$$$

          11280715012D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
   -1.6958   -2.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.3667    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6708   -0.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9000   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9000   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3125   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7208   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.8708   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.5375   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5208    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  7  2  0     0  0
  6 18  1  1     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 27  1  0     0  0
 35 25  1  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 36  2  0     0  0
  6  8  1  0     0  0
 13 24  2  0     0  0
 38 37  1  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.31875876262441

><pIC50 value against TTDC00082>
6.88605664769316

$$$$

  SciTegic01161211252D

 76 79  0  0  0  0            999 V2000
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    4.1292   -4.3500    0.0000 C   0  0
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    8.6750    6.6500    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
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    6.7333    8.3792    0.0000 C   0  0  1  0  0  0
    0.2917   -0.7458    0.0000 C   0  0
    2.1833   -2.6250    0.0000 C   0  0
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    5.2167    4.7083    0.0000 C   0  0  2  0  0  0
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   -0.3750  -11.3958    0.0000 C   0  0
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   10.2500   14.2875    0.0000 O   0  0
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    3.4667  -18.8083    0.0000 C   0  0
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  2 16  1  0
  3 11  1  0
  4 14  1  0
  5 12  1  0
  6 24  1  0
  7  8  1  0
  8  2  2  0
  9  4  1  0
 10  3  1  0
 11 17  1  0
 12 14  1  0
 13 22  1  0
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 15  2  1  0
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 19  6  1  0
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 22  9  1  0
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 26  1  1  0
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 28  1  1  0
 29 15  1  0
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 31  1  2  0
 32 49  1  0
 33  5  1  0
 34  5  2  0
 35  4  2  0
 36  3  2  0
 37  6  2  0
 38 50  1  0
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 46 23  1  0
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 22 51  1  6
 52 25  1  0
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 24 61  1  1
 62 29  2  0
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 72 70  1  0
 73 62  1  0
 74 68  1  0
 75 67  2  0
 76 75  1  0
 56 50  2  0
 29  7  1  0
 71 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
5.15490195998574

><pIC50 value against TTDC00082>
5.15490195998574

$$$$

          11280714472D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    1.9292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6250   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -2.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9292   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.5875   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3417   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2917   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6250    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
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  2 13  1  0     0  0
  3 10  1  0     0  0
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  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13 19  1  0     0  0
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 17  2  1  0     0  0
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 20  9  1  0     0  0
 21 20  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
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 27  5  1  0     0  0
 28  5  2  0     0  0
 29  4  2  0     0  0
 30  3  2  0     0  0
 31  6  2  0     0  0
 32 20  1  0     0  0
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 36 24  2  0     0  0
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 39 21  1  0     0  0
 40 17  1  0     0  0
 41 24  1  0     0  0
 42 32  1  0     0  0
 43  2  2  0     0  0
 44 13  2  0     0  0
 45 22  1  0     0  0
 25 46  1  6     0  0
 47 26  1  0     0  0
 48 37  1  0     0  0
 49 37  1  0     0  0
 50 37  1  0     0  0
 51 56  1  0     0  0
 52 40  1  0     0  0
 53 42  2  0     0  0
 54 42  1  0     0  0
 55 46  1  0     0  0
 56 55  1  0     0  0
 57 58  2  0     0  0
 58 44  1  0     0  0
 59 45  2  0     0  0
 60 59  1  0     0  0
 61 54  2  0     0  0
 62 53  1  0     0  0
 63 61  1  0     0  0
  7 26  1  0     0  0
 47 60  2  0     0  0
 43 57  1  0     0  0
 62 63  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.50863830616573

><pIC50 value against TTDC00082>
7.46852108295774

$$$$

          11280715152D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
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    4.4250   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9500   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.8417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.8542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 15  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 34  2  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
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 24 14  1  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 30 16  1  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 25  1  0     0  0
 34 51  1  0     0  0
 35 17  1  0     0  0
 36 23  1  0     0  0
 37 43  1  0     0  0
 38 20  1  0     0  0
 39 30  1  0     0  0
 40 37  1  0     0  0
 41 36  2  0     0  0
 42 36  1  0     0  0
 43 42  2  0     0  0
 44 41  1  0     0  0
 45 18  1  0     0  0
 21 46  1  6     0  0
 47 22  1  0     0  0
 48 33  1  0     0  0
 49 33  1  0     0  0
 50 33  1  0     0  0
 51 55  1  0     0  0
 52 39  1  0     0  0
 53 39  2  0     0  0
 54 46  1  0     0  0
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 56 45  2  0     0  0
 57 56  1  0     0  0
 58 53  1  0     0  0
 59 52  2  0     0  0
 60 58  2  0     0  0
  6 22  1  0     0  0
 57 47  2  0     0  0
 37 44  2  0     0  0
 60 59  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.43179827593301

><pIC50 value against TTDC00082>
6.56863623584101

$$$$

  SciTegic01161211212D

106113  0  0  0  0            999 V2000
   -1.9193   -3.3212    0.0000 C   0  0  2  0  0  0
   -1.2033   -4.5572    0.0000 O   0  0
   -1.2033   -3.7313    0.0000 C   0  0
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   13.1100   -3.7364    0.0000 C   0  0  2  0  0  0
   13.8288   -2.5008    0.0000 O   0  0
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   13.1100   -4.5630    0.0000 C   0  0
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   15.2592   -3.3266    0.0000 C   0  0  2  0  0  0
   15.9735   -4.5582    0.0000 O   0  0
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   15.2592   -2.4987    0.0000 C   0  0
   15.9735   -2.0854    0.0000 C   0  0
   15.9735   -1.2575    0.0000 O   0  0
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    8.7837   -2.0399    0.0000 C   0  0
   14.5399   -6.2120    0.0000 C   0  0
   -2.6290   -3.7417    0.0000 N   0  0
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    8.7409    0.4272    0.0000 C   0  0
    8.0378    0.0031    0.0000 C   0  0
 15 18  1  1
 18 20  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 28 32  1  0
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102 82  1  0
 64 83  1  0
 73 81  1  0
  1  3  1  0
  3  2  2  0
  1  4  1  1
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 87 15  1  0
 14 87  1  0
 40 92  1  0
  9 85  1  0
 40 93  2  0
 88 25  1  0
 17 88  1  0
 94 41  1  0
 35 94  1  0
 84  1  1  0
 95 47  1  0
 43 95  1  0
 89 29  1  0
 32 89  1  0
 96 51  1  0
 54 96  1  0
  3 86  1  0
 86 11  1  0
 97 59  1  0
 49 97  1  0
 90 33  1  0
 27 90  1  0
 98 65  1  0
 61 98  1  0
 69 99  1  0
 91 40  1  0
 46 91  1  0
100 71  1  0
 67100  1  0
 11 14  1  0
101102  1  0
 14 12  2  0
102103  2  0
 11 13  1  1
103104  1  0
 15 17  1  0
104105  2  0
 17 16  2  0
105106  1  0
106101  2  0
M  END

><pIC50 value against TTDS00043>
6.72124639904717

><pIC50 value against TTDC00082>
8.8

$$$$

  SciTegic01161211242D

 31 34  0  0  0  0            999 V2000
   18.6833   -0.8792    0.0000 O   0  0
   17.8583   -0.8792    0.0000 S   0  0
   18.2708   -1.5936    0.0000 O   0  0
   13.5777    2.4167    0.0000 C   0  0
   13.5766    1.5893    0.0000 C   0  0
   14.2914    1.1765    0.0000 C   0  0
   15.0078    1.5898    0.0000 C   0  0
   15.0050    2.4203    0.0000 C   0  0
   14.2896    2.8295    0.0000 C   0  0
   15.7230    1.1784    0.0000 C   0  0
   16.4368    1.5921    0.0000 C   0  0
   17.1519    1.1807    0.0000 N   0  0
   17.8657    1.5943    0.0000 C   0  0
   18.5808    1.1829    0.0000 C   0  0
   17.8644    2.4193    0.0000 O   0  0
   18.5777    0.3573    0.0000 C   0  0
   19.2920   -0.0540    0.0000 C   0  0
   20.0068    0.3596    0.0000 C   0  0
   20.0028    1.1889    0.0000 C   0  0
   19.2880    1.5965    0.0000 C   0  0
   17.8627   -0.0543    0.0000 N   0  0
   17.1465   -1.2908    0.0000 C   0  0
   16.4363   -0.8755    0.0000 C   0  0
   15.7218   -1.2864    0.0000 C   0  0
   15.7202   -2.1122    0.0000 C   0  0
   17.1508   -2.1123    0.0000 C   0  0
   16.4411   -2.5251    0.0000 C   0  0
   16.6143   -3.3276    0.0000 N   0  0
   17.4312   -3.4108    0.0000 S   0  0
   17.7626   -2.6597    0.0000 N   0  0
   20.7224   -0.0508    0.0000 Br  0  0
 14 16  2  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
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 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
M  END

><pIC50 value against TTDS00043>
6.2

><pIC50 value against TTDC00082>
6.4

$$$$

  SciTegic01161211242D

 35 38  0  0  0  0            999 V2000
    0.0750  -17.1708    0.0000 O   0  0
   -0.7500  -17.1708    0.0000 S   0  0
   -0.3375  -17.8853    0.0000 O   0  0
   -5.0306  -13.8750    0.0000 C   0  0
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   -4.3169  -15.1152    0.0000 C   0  0
   -3.6005  -14.7019    0.0000 C   0  0
   -3.6034  -13.8713    0.0000 C   0  0
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   -2.8854  -15.1132    0.0000 C   0  0
   -2.1716  -14.6996    0.0000 C   0  0  2  0  0  0
   -1.4564  -15.1110    0.0000 N   0  0
   -0.7426  -14.6974    0.0000 C   0  0
   -0.0275  -15.1087    0.0000 C   0  0
   -0.7439  -13.8724    0.0000 O   0  0
   -0.0306  -15.9344    0.0000 C   0  0
    0.6836  -16.3457    0.0000 C   0  0
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    0.6796  -14.6952    0.0000 C   0  0
   -0.7457  -16.3460    0.0000 N   0  0
   -1.4618  -17.5825    0.0000 C   0  0
   -2.1720  -17.1672    0.0000 C   0  0
   -2.8865  -17.5780    0.0000 C   0  0
   -2.8881  -18.4039    0.0000 C   0  0
   -1.4576  -18.4040    0.0000 C   0  0
   -2.1672  -18.8167    0.0000 C   0  0
   -1.9940  -19.6193    0.0000 N   0  0
   -1.1772  -19.7025    0.0000 S   0  0
   -0.8457  -18.9514    0.0000 N   0  0
    2.1141  -16.3425    0.0000 Cl  0  0
   -5.7452  -13.4626    0.0000 Cl  0  0
   -2.1729  -13.8746    0.0000 C   0  0
   -1.4584  -13.4579    0.0000 O   0  0
   -2.8873  -13.4602    0.0000 O   0  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
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 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
  4 32  1  0
  8  9  2  0
 11 33  1  1
 16 17  1  0
  9  4  1  0
 33 34  1  0
 33 35  2  0
M  END

><pIC50 value against TTDS00043>
7.2

><pIC50 value against TTDC00082>
5.7

$$$$

          11280715182D 1   1.00000     0.00000     0

 64 68  0     1  0            999 V2000
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   10.4917   -4.6792    0.0000 C   0  0  2  0  0  0           0  0  0
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    7.3292   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3792   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.4917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.0250   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.0667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0542    0.0000 C   0  0  1  0  0  0           0  0  0
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    5.8375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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 24  9  1  0     0  0
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 62 64  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.31875876262441

><pIC50 value against TTDC00082>
8.20760831050175

$$$$

          11280715552D 1   1.00000     0.00000     0

 66 69  0     1  0            999 V2000
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 66 64  2  0     0  0
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 11 23  1  0     0  0
 53 63  2  0     0  0
 43 49  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
7.65757731917779

$$$$

  SciTegic01161211252D

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 72 55  1  0
 73 61  1  0
 74 61  2  0
 75 67  1  0
 76 68  1  0
 77 76  1  0
 78 75  1  0
 79 66  2  0
 80 77  1  0
 81 78  1  0
 82 79  1  0
 83 74  1  0
 84 73  2  0
 85 83  2  0
 58 62  1  0
 38  9  1  0
 69 82  2  0
 84 85  1  0
M  END

><pIC50 value against TTDS00043>
8.69897000433602

><pIC50 value against TTDC00082>
8.69897000433602

$$$$

          11290712382D 1   1.00000     0.00000     0

 82 86  0     0  0            999 V2000
    7.3542  -15.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0792  -15.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917  -15.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -15.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167  -15.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9292  -15.4708    0.0000 N   0  0  0  0  0  0           0  0  0
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   -5.4708  -15.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7583  -15.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.0458  -15.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333  -15.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6208  -15.4958    0.0000 C   0  0  1  0  0  0           0  0  0
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 34 35  1  0     0  0
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 71 72  1  0     0  0
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 36 37  1  0     0  0
 74 75  2  0     0  0
 75 70  1  0     0  0
 19  2  1  0     0  0
 69 76  1  0     0  0
 37 38  2  0     0  0
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 78 79  1  0     0  0
 19 39  2  0     0  0
 79 80  1  0     0  0
  9 20  1  1     0  0
 79 81  1  0     0  0
  4 40  2  0     0  0
 79 82  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.95860731484178

><pIC50 value against TTDC00082>
6.88605664769316

$$$$

  SciTegic01161211253D

 73 78  0  0  0  0            999 V2000
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   -0.2583   -3.6792    0.0000 C   0  0
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 37 42  1  0
 30 16  1  0
 63 70  2  0
 49 61  1  0
 72 73  2  0
 55 48  2  0
M  END

><pIC50 value against TTDS00043>
9.04575749056067

><pIC50 value against TTDC00082>
8.13667713987954

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
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 22  5  1  0     0  0
 23  8  2  0     0  0
 24  9  1  0     0  0
 25 13  1  0     0  0
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 27 17  2  0     0  0
 28 22  2  0     0  0
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 30 28  1  0     0  0
 31 25  2  0     0  0
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 33 29  2  0     0  0
  3  4  2  0     0  0
 33 27  1  0     0  0
 24 30  2  0     0  0
 10 15  1  0     0  0
 26 32  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.15490195998574

><pIC50 value against TTDC00082>
5.15490195998574

$$$$

  SciTegic01161211223D

 68 72  0  0  0  0            999 V2000
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 67 59  2  0
 68 66  2  0
 46 52  2  0
 55 54  1  0
 28  8  1  0
 58 65  2  0
 67 68  1  0
M  END

><pIC50 value against TTDS00043>
9.15490195998574

><pIC50 value against TTDC00082>
9.15490195998574

$$$$

          11280715182D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
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 24  9  1  0     0  0
 44 57  2  0     0  0
 46 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.21467016498923

><pIC50 value against TTDC00082>
8.63827216398241

$$$$

          11280715162D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
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 36 49  1  0     0  0
 37 18  1  0     0  0
 38 33  1  0     0  0
 39 21  1  0     0  0
 40 30  1  0     0  0
 41 19  2  0     0  0
 42 23  2  0     0  0
 43 22  1  0     0  0
 44 24  2  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 33  2  0     0  0
 49 53  1  0     0  0
 50 40  1  0     0  0
 51 40  2  0     0  0
 52 43  1  0     0  0
 53 52  1  0     0  0
 54 41  1  0     0  0
 55 42  1  0     0  0
 56 44  1  0     0  0
 57 48  1  0     0  0
 58 51  1  0     0  0
 59 50  2  0     0  0
 60 59  1  0     0  0
 24  6  1  0     0  0
 54 56  2  0     0  0
 60 58  2  0     0  0
 57 55  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
8.42021640338319

$$$$

          11280715012D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    0.7292   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -4.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6875   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7542   -1.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7417   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -6.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5250   -0.7000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  2  0     0  0
  5  2  2  0     0  0
  6 17  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
  9 14  1  1     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17 24  2  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 22  3  2  0     0  0
 23 12  2  0     0  0
 24 25  1  0     0  0
 25 18  1  0     0  0
 26 16  2  0     0  0
 27 20  1  0     0  0
 10 28  1  1     0  0
 29 30  1  0     0  0
 30 21  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 25  2  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
 36 27  1  0     0  0
 37 28  1  0     0  0
 38 28  1  0     0  0
 39 30  1  0     0  0
 10 13  1  0     0  0
 29 19  2  0     0  0
 31 17  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.0087739243075

><pIC50 value against TTDC00082>
6.60205999132796

$$$$

          11280715012D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    2.6042   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1042   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8167   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9417   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4167   -6.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2792   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
  7 12  1  1     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 25  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  2  1  0     0  0
 22  3  2  0     0  0
 23 10  2  0     0  0
 24  8  2  0     0  0
 25 26  2  0     0  0
 26 16  1  0     0  0
 27 14  2  0     0  0
  9 28  1  1     0  0
 29 18  1  0     0  0
 30  4  1  0     0  0
 31 32  1  0     0  0
 32 21  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 26  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 29  1  0     0  0
 39 28  1  0     0  0
 40 28  1  0     0  0
 41 32  1  0     0  0
 42 40  1  0     0  0
 43 39  1  0     0  0
 44 42  1  0     0  0
  9 11  1  0     0  0
 31 17  2  0     0  0
 44 43  1  0     0  0
 33 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.58502665202918

><pIC50 value against TTDC00082>
6.2839966563652

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   15.5847  -17.6837    0.0000 O   0  0
   16.0011  -16.9716    0.0000 S   0  0
   15.1761  -16.9670    0.0000 O   0  0
   11.7224  -13.6771    0.0000 C   0  0
   11.7213  -14.5042    0.0000 C   0  0
   12.4357  -14.9167    0.0000 C   0  0
   13.1519  -14.5037    0.0000 C   0  0
   13.1491  -13.6735    0.0000 C   0  0
   12.4339  -13.2645    0.0000 C   0  0
   13.8667  -14.9148    0.0000 C   0  0  2  0  0  0
   14.5802  -14.5014    0.0000 C   0  0  2  0  0  0
   15.2949  -14.9125    0.0000 N   0  0
   16.0085  -14.4992    0.0000 C   0  0
   16.7232  -14.9103    0.0000 C   0  0
   16.0072  -13.6745    0.0000 O   0  0
   16.7201  -15.7356    0.0000 C   0  0
   17.4341  -16.1467    0.0000 C   0  0
   18.1486  -15.7333    0.0000 C   0  0
   18.1446  -14.9043    0.0000 C   0  0
   17.4301  -14.4970    0.0000 C   0  0
   16.0055  -16.1470    0.0000 N   0  0
   11.0082  -13.2650    0.0000 Cl  0  0
   13.8679  -15.7395    0.0000 C   0  0
   18.8639  -16.1435    0.0000 Cl  0  0
   16.7179  -17.3848    0.0000 C   0  0
   18.1420  -18.2113    0.0000 C   0  0
   18.1405  -17.3823    0.0000 C   0  0
   17.4271  -16.9730    0.0000 C   0  0
   17.4263  -18.6227    0.0000 C   0  0
   16.7093  -18.2084    0.0000 C   0  0
   14.5795  -13.6737    0.0000 C   0  0
   15.2929  -13.2603    0.0000 O   0  0
   13.8647  -13.2625    0.0000 O   0  0
   12.4315  -12.4395    0.0000 Cl  0  0
   16.0936  -18.7622    0.0000 N   0  0
   17.2538  -19.4326    0.0000 N   0  0
   16.4301  -19.5190    0.0000 S   0  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 10 11  1  0
  4 22  1  0
 10 23  1  6
 11 12  1  0
 18 24  1  0
 21  2  1  0
  6  7  2  0
  2 25  1  0
 25 30  1  0
 12 13  1  0
 29 26  1  0
  2  1  2  0
 26 27  2  0
 13 14  1  0
 27 28  1  0
 28 25  2  0
 29 30  1  0
  7  8  1  0
 13 15  2  0
  4  5  2  0
 14 16  2  0
  8  9  2  0
 30 35  2  0
 35 37  1  0
 37 36  1  0
 36 29  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 31 32  1  0
 31 33  2  0
 11 31  1  1
  9 34  1  0
M  END

><pIC50 value against TTDS00043>
6.8

><pIC50 value against TTDC00082>
6.3

$$$$

          11280714542D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -6.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -7.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -7.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542  -10.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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 62 61  2  0     0  0
 60 62  1  0     0  0
 22 11  1  0     0  0
 47 59  2  0     0  0
 32 46  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.30102999566398

><pIC50 value against TTDC00082>
7.30102999566398

$$$$

  SciTegic01161211222D

 69 72  0  0  0  0            999 V2000
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    5.6417   -7.3292    0.0000 C   0  0
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    6.1125   -8.9625    0.0000 N   0  0
    7.6250   -7.9750    0.0000 N   0  0
    9.0125   -8.7500    0.0000 N   0  0
    8.0250   -8.4250    0.0000 C   0  0  1  0  0  0
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    2.6667   -6.3667    0.0000 C   0  0
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   10.0042   -9.0625    0.0000 C   0  0
    5.1500   -9.0625    0.0000 C   0  0
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  2 18  1  0
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 30  1  2  0
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 45 51  1  0
 28  6  1  0
 56 66  2  0
 68 69  1  0
M  END

><pIC50 value against TTDS00043>
9.30102999566398

><pIC50 value against TTDC00082>
9.11350927482752

$$$$

          11280715012D 1   1.00000     0.00000     0

 47 50  0     1  0            999 V2000
    5.1667   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1833   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
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   -1.6708   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.0625    0.0000 C   0  0  1  0  0  0           0  0  0
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   -1.1500   -0.1375    0.0000 C   0  0  2  0  0  0           0  0  0
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   -1.4333   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3792   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8000    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
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 40 30  1  0     0  0
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 28 38  1  0     0  0
  3  7  2  0     0  0
 35 34  1  0     0  0
 47 46  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.29242982390206

><pIC50 value against TTDC00082>
6.49485002168009

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
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 61 59  2  0     0  0
  6 21  1  0     0  0
 48 58  2  0     0  0
 42 36  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.00436480540245

><pIC50 value against TTDC00082>
6.60205999132796

$$$$

          11280715022D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
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  2 10  1  0     0  0
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 18  9  1  0     0  0
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 31  4  2  0     0  0
 32  3  2  0     0  0
 33  2  2  0     0  0
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 61 54  2  0     0  0
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 63 61  1  0     0  0
  6 28  1  0     0  0
 47 60  2  0     0  0
 29  7  1  0     0  0
 62 63  2  0     0  0
 48 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.32790214206428

><pIC50 value against TTDC00082>
7.72124639904717

$$$$

          11280715022D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
    2.1500   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  8  1  0     0  0
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 12  5  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
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 16  1  1  0     0  0
 17  2  1  0     0  0
 13 18  1  1     0  0
 19  6  1  0     0  0
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 23  3  1  0     0  0
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 28  7  1  0     0  0
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 31  5  2  0     0  0
 32  6  2  0     0  0
 33  8  2  0     0  0
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 61 54  1  0     0  0
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 63 62  1  0     0  0
 11 17  2  0     0  0
 44 42  1  0     0  0
  9 27  1  0     0  0
 49 60  2  0     0  0
 61 63  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
7.2839966563652

$$$$

          11280715522D 1   1.00000     0.00000     0

 69 73  0     1  0            999 V2000
    6.3700   -6.4111    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0789   -5.9821    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8231   -7.2045    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.5081   -5.9480    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.9217   -5.0860    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.0007   -8.3927    0.0000 C   0  0  0  0  0  0           0  0  0
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 23 22  1  6     0  0
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 21  1  1  0     0  0
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 59 22  1  0     0  0
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 63 61  1  0     0  0
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 64 65  2  0     0  0
 65 66  1  0     0  0
 66 67  2  0     0  0
 67 68  1  0     0  0
 68 69  2  0     0  0
 69 64  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.76955107862173

><pIC50 value against TTDC00082>
5.69897000433602

$$$$

          11280715182D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    9.1417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.3917   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3875   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0167   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.7667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4000   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.3917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.9250   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8875   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.7667   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.9917   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.2375  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5375  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  4  1  1  0     0  0
  5  2  1  0     0  0
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  7  8  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
  4 11  1  1     0  0
 12 22  1  0     0  0
 13 36  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
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 17  3  1  0     0  0
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 22  7  1  0     0  0
 23 16  1  0     0  0
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 26  1  2  0     0  0
  5 27  1  6     0  0
 28  6  2  0     0  0
 29  7  2  0     0  0
 30 13  2  0     0  0
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 32 20  2  0     0  0
 33 21  2  0     0  0
 34 25  2  0     0  0
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 36 50  1  0     0  0
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 38 21  1  0     0  0
 39 38  1  0     0  0
 40 20  1  0     0  0
 41 25  1  0     0  0
 42 27  1  0     0  0
 43  2  1  0     0  0
 44 17  1  0     0  0
 45 23  2  0     0  0
 22 46  1  6     0  0
 47 24  1  0     0  0
 48 35  1  0     0  0
 49 35  2  0     0  0
 50 54  1  0     0  0
 51 42  1  0     0  0
 52 42  2  0     0  0
 53 46  1  0     0  0
 54 53  1  0     0  0
 55 44  2  0     0  0
 56 45  1  0     0  0
 57 55  1  0     0  0
 58 56  2  0     0  0
 59 52  1  0     0  0
 60 51  2  0     0  0
 61 59  2  0     0  0
 60 61  1  0     0  0
 24  9  1  0     0  0
 47 57  2  0     0  0
 49 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.19382002601611

><pIC50 value against TTDC00082>
7.88605664769316

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.8042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -5.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417   -4.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -6.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8 14  1  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  4  1  0     0  0
 20 16  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 25  2  0     0  0
 31 27  2  0     0  0
 32 28  2  0     0  0
  9  8  1  0     0  0
 32 26  1  0     0  0
 31 24  1  0     0  0
 13 15  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.20065945054642

><pIC50 value against TTDC00082>
5.15490195998574

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.8625   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -7.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0625   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667  -10.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3500   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2792   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0750   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792  -10.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -7.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2792   -9.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1042   -8.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5167   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2792   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -8.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542  -10.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5792   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3375   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417  -10.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9917   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5750   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22  2  1  0     0  0
 23 27  1  0     0  0
 24  9  2  0     0  0
 25 11  2  0     0  0
 26 14  2  0     0  0
 27 21  1  0     0  0
 28 18  2  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 33 31  2  0     0  0
 34 28  1  0     0  0
 35 30  2  0     0  0
 36 29  1  0     0  0
 37 35  1  0     0  0
  4 11  1  0     0  0
 33 25  1  0     0  0
 14 18  1  0     0  0
 37 36  2  0     0  0
 34 32  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.45867042233331

><pIC50 value against TTDC00082>
6.11407366019857

$$$$

  SciTegic01161211252D

 99105  0  0  0  0            999 V2000
    6.0872   -3.5530    0.0000 C   0  0  1  0  0  0
    4.6601   -3.5925    0.0000 C   0  0
    3.9723   -3.1536    0.0000 C   0  0  2  0  0  0
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   11.7629   -4.5296    0.0000 C   0  0
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    3.2612   -6.5113    0.0000 C   0  0
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    1.6544   -8.0312    0.0000 C   0  0
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   -0.1091   -1.8608    0.0000 N   0  0
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    6.8051   -4.7885    0.0000 C   0  0
    7.5184   -4.3740    0.0000 C   0  0
    8.2340   -4.7845    0.0000 C   0  0
 37 38  2  0
 35 39  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
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 46 47  1  0
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  3  2  1  0
 54 55  1  0
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 56 57  1  0
 58 59  1  0
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 57 58  2  0
 59 60  2  0
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 62 63  1  0
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 79 80  2  0
 21 22  2  0
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 22 17  1  0
 81 82  2  0
  5 23  2  0
 82 83  1  0
  4 24  1  1
 83 84  2  0
 84 79  1  0
 24 25  1  0
 82 85  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
  1 32  1  6
 32 33  2  0
 10 90  1  0
 90 11  1  0
 86  2  1  0
  1 86  1  0
 11 91  1  0
 88  6  1  0
  5 88  1  0
 92 18  1  0
 15 92  1  0
 93 34  1  0
 32 93  1  0
  7 89  1  0
  3 89  1  0
 37 94  1  0
 87 52  1  0
 87  4  1  0
 35 95  1  0
 95 40  1  0
  1 96  1  0
 34 35  1  0
 96 97  1  0
 34 36  1  1
 97 98  1  0
 36 37  1  0
 98 99  1  0
 72 99  1  0
M  END

><pIC50 value against TTDS00043>
6.03151705144607

><pIC50 value against TTDC00082>
6.9

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.4792   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0875   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7042   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.1000   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4500   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
  6 17  1  1     0  0
 18 12  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 15  2  0     0  0
 28 18  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 26  1  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
  8  6  1  0     0  0
 25 23  2  0     0  0
 38 37  2  0     0  0
 35 22  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.65757731917779

><pIC50 value against TTDC00082>
7.11350927482752

$$$$

          11280715592D 1   1.00000     0.00000     0

 75 79  0     1  0            999 V2000
    5.2042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
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    4.5792   -2.9792    0.0000 C   0  0  1  0  0  0           0  0  0
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   -0.4250   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4000   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4000   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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 33  7  2  0     0  0
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 27 12  1  0     0  0
 60 69  2  0     0  0
 70 74  1  0     0  0
 75 72  2  0     0  0
 55 47  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.67778070526608

><pIC50 value against TTDC00082>
5

$$$$

          11280715392D 1   1.00000     0.00000     0

 55 59  0     1  0            999 V2000
    6.7246   -2.0954    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3161   -2.5279    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9418   -1.3537    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9390   -2.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3164   -3.2829    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9652   -3.6604    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6148   -3.2854    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2643   -3.6604    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2643   -4.4104    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6152   -4.7846    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9652   -4.4104    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3181   -4.7861    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3197   -5.5359    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3789   -1.1128    0.0000 C   0  0  0  0  0  0           0  0  0
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 13 14  1  0     0  0
 14 15  2  0     0  0
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 23 24  2  0     0  0
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 36 37  2  0     0  0
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 11  6  2  0     0  0
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 21 22  2  0     0  0
 16 17  1  0     0  0
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 42 43  1  0     0  0
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 42 47  1  0     0  0
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 41 16  1  0     0  0
  9 10  2  0     0  0
 21 54  1  0     0  0
 10 11  1  0     0  0
 19  1  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
  4 55  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.85387196432176

><pIC50 value against TTDC00082>
5.95860731484178

$$$$

  SciTegic10121214042D

 33 36  0  0  0  0            999 V2000
    3.7121   -4.5600    0.0000 N   0  0
    4.0616   -3.8153    0.0000 C   0  0  2  0  0  0
    2.8930   -2.8930    0.0000 N   0  0
    3.7007   -3.0763    0.0000 C   0  0
    2.9102   -4.7491    0.0000 C   0  0
    2.2571   -4.2449    0.0000 C   0  0
    2.2571   -3.4086    0.0000 C   0  0
    4.8866   -3.8038    0.0000 N   0  0
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    7.7738   -4.5027    0.0000 C   0  0
    6.1239   -4.5085    0.0000 C   0  0
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    6.5364   -3.7981    0.0000 C   0  0
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    4.5379   -3.1417    0.0000 H   0  0
  2  1  1  0
  3  4  1  0
  4  2  1  0
  5  1  2  0
  6  5  1  0
  7  6  1  0
  2  8  1  6
  9 11  1  0
 10  8  1  0
 11 17  2  0
 12 10  1  0
 13  4  2  0
 14  5  1  0
 15 10  2  0
 16 18  2  0
 17 19  1  0
 18 12  1  0
 19 12  2  0
 20  9  1  0
 21  9  1  0
 22  9  1  0
 23  3  1  0
 24  6  2  0
 25  7  2  0
 26 14  2  0
 27 14  1  0
 28 24  1  0
 29 28  2  0
 30 27  2  0
 31 26  1  0
 32 30  1  0
  3  7  1  0
 32 31  2  0
 29 25  1  0
 11 16  1  0
  2 33  1  1
M  END

><pIC50 value against TTDS00043>
5.48148606012211

><pIC50 value against TTDC00082>
5.48148606012211

$$$$

          11280715512D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    6.3283    0.4663    0.0000 N   0  0  0  0  0  0           0  0  0
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 21 28  2  0     0  0
 21  1  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 12 11  2  0     0  0
 10 13  1  6     0  0
 32 41  1  0     0  0
 44 46  1  0     0  0
 49 50  1  0     0  0
 53 22  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 32 31  2  0     0  0
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 44 43  2  0     0  0
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 46 47  1  0     0  0
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 54 56  1  0     0  0
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 56 58  1  0     0  0
 57 55  1  0     0  0
 59 57  1  0     0  0
 58 59  2  0     0  0
 59 60  1  0     0  0
 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.09691001300806

><pIC50 value against TTDC00082>
5.24412514432751

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
   -0.1375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5000   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.6875   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
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   -3.1958   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2875   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.2917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 10  1  0     0  0
  4 15  1  0     0  0
  5 16  1  0     0  0
  6 24  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 10 13  1  1     0  0
 14 39  1  0     0  0
 15 21  1  1     0  0
 16 15  1  0     0  0
 17 26  2  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  2  2  0     0  0
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 25 20  2  0     0  0
 26  2  1  0     0  0
 27  5  1  0     0  0
 28 22  1  0     0  0
 29  5  2  0     0  0
 30  4  2  0     0  0
 31  3  2  0     0  0
 32  6  2  0     0  0
 33 17  1  0     0  0
 18 34  1  6     0  0
 35 14  2  0     0  0
 36 19  2  0     0  0
 37 23  2  0     0  0
 38 27  1  0     0  0
 39 50  1  0     0  0
 40 19  1  0     0  0
 41 23  1  0     0  0
 42 34  1  0     0  0
 43 20  1  0     0  0
 24 44  1  6     0  0
 45 28  2  0     0  0
 46 25  1  0     0  0
 47 38  1  0     0  0
 48 38  1  0     0  0
 49 38  1  0     0  0
 50 55  1  0     0  0
 51 33  2  0     0  0
 52 42  2  0     0  0
 53 42  1  0     0  0
 54 44  1  0     0  0
 55 54  1  0     0  0
 56 43  2  0     0  0
 57 45  1  0     0  0
 58 56  1  0     0  0
 59 51  1  0     0  0
 60 53  2  0     0  0
 61 52  1  0     0  0
 62 60  1  0     0  0
  7 25  1  0     0  0
 46 58  2  0     0  0
 33 28  1  0     0  0
 61 62  2  0     0  0
 57 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.69897000433602

><pIC50 value against TTDC00082>
7.48148606012211

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.8417   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -5.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4250   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.3542   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0000   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13 12  1  0     0  0
 14  5  2  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17  8  2  0     0  0
 18 13  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21  6  2  0     0  0
 22 13  1  0     0  0
 23  7  2  0     0  0
 24 11  2  0     0  0
 25 10  2  0     0  0
 26 15  2  0     0  0
 27 16  2  0     0  0
 28 22  1  0     0  0
 29 32  2  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 23  1  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 30  2  0     0  0
  3  2  2  0     0  0
 29 21  1  0     0  0
 27 34  1  0     0  0
 35 26  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.88605664769316

><pIC50 value against TTDC00082>
5.49485002168009

$$$$

  SciTegic01161211212D

110117  0  0  0  0            999 V2000
   -1.9100   -4.9139    0.0000 C   0  0  2  0  0  0
   -1.1939   -6.1504    0.0000 O   0  0
   -1.1939   -5.3254    0.0000 C   0  0
   -1.9100   -4.0853    0.0000 C   0  0
   -1.1936   -2.8503    0.0000 C   0  0
   -1.1918   -3.6789    0.0000 C   0  0
   -0.4778   -4.0894    0.0000 C   0  0
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   -0.4772   -2.4414    0.0000 C   0  0
    0.2389   -5.3318    0.0000 C   0  0  2  0  0  0
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    2.3811   -4.9043    0.0000 C   0  0
    3.0999   -6.1473    0.0000 O   0  0
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   20.2652   -6.1617    0.0000 O   0  0
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   19.5463   -4.1008    0.0000 C   0  0
   20.2636   -2.8658    0.0000 C   0  0
   20.2652   -3.6878    0.0000 C   0  0
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   16.6818   -2.4471    0.0000 C   0  0
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   12.3984   -2.4416    0.0000 N   0  0
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   14.5388   -5.3321    0.0000 N   0  0
   16.6846   -4.9209    0.0000 N   0  0
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   18.8311   -5.3337    0.0000 N   0  0
   10.9806   -7.3787    0.0000 C   0  0
   10.2649   -7.8019    0.0000 C   0  0
   10.2744   -8.6314    0.0000 C   0  0
   10.9990   -9.0389    0.0000 C   0  0
   11.7155   -8.6106    0.0000 C   0  0
   11.7024   -7.7825    0.0000 C   0  0
 18 20  1  0
 20 19  2  0
 18 21  1  6
 21 23  1  0
 22 23  2  0
 23 24  1  0
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 11 13  1  1
107108  1  0
 15 17  1  0
108109  2  0
 17 16  2  0
109110  1  0
110105  2  0
M  END

><pIC50 value against TTDS00043>
6.92081875395237

><pIC50 value against TTDC00082>
8.04575749056067

$$$$

          11280715152D 1   1.00000     0.00000     0

 69 72  0     1  0            999 V2000
   -2.3333   -8.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0167  -11.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7250   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792  -10.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292  -12.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2875   -9.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4417  -10.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0042  -10.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7667  -11.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500  -10.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0250  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -10.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1292  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1542   -9.8875    0.0000 C   0  0  2  0  0  0           0  0  0
   14.8750  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.7292  -11.2375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3375   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.5917  -11.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1417   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8917  -11.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0500   -8.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2500  -11.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000  -11.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917  -11.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5792   -9.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167  -12.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5500   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.3667   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3  9  1  0     0  0
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  8  3  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
  9 12  1  6     0  0
 13 20  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 21  1  0     0  0
 18  2  1  0     0  0
 13 19  1  6     0  0
 20 23  1  0     0  0
 21 24  1  0     0  0
 22 12  1  0     0  0
 23 42  1  0     0  0
 24 45  1  0     0  0
 25 14  1  0     0  0
 26 11  1  0     0  0
 27  1  1  0     0  0
 28 18  2  0     0  0
 29  1  2  0     0  0
 30  1  2  0     0  0
 31  3  2  0     0  0
 32  4  2  0     0  0
 33  5  2  0     0  0
 15 34  1  1     0  0
 35 14  2  0     0  0
 36 16  2  0     0  0
 17 37  1  6     0  0
 38  1  1  0     0  0
 39 22  2  0     0  0
 40 24  2  0     0  0
 41 23  2  0     0  0
 42 25  1  0     0  0
 43 16  1  0     0  0
 44 27  1  0     0  0
 45 49  1  0     0  0
 46 53  2  0     0  0
 47 22  1  0     0  0
 48 34  1  0     0  0
 49 46  1  0     0  0
 50 44  1  0     0  0
 51 44  2  0     0  0
 52 50  2  0     0  0
 53 51  1  0     0  0
 54 18  1  0     0  0
 55 37  1  0     0  0
 26 56  1  1     0  0
 57 28  1  0     0  0
 58 48  1  0     0  0
 59 48  2  0     0  0
 60 56  1  0     0  0
 61 60  1  0     0  0
 62 55  1  0     0  0
 63 55  1  0     0  0
 64 54  2  0     0  0
 65 61  1  0     0  0
 66 64  1  0     0  0
 67 58  2  0     0  0
 68 59  1  0     0  0
 69 68  2  0     0  0
 46 52  1  0     0  0
  6 28  1  0     0  0
 66 57  2  0     0  0
 69 67  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.22914798835786

><pIC50 value against TTDC00082>
9.19382002601611

$$$$

  SciTegic01161211252D

 76 79  0  0  0  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0
    1.7125   -1.2000    0.0000 C   0  0
    4.1292   -4.3500    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
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    5.6917    3.2917    0.0000 C   0  0
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   -0.3750  -11.3958    0.0000 C   0  0
   12.8958   13.7375    0.0000 O   0  0
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    5.2167    4.7083    0.0000 C   0  0  2  0  0  0
   12.0958   12.8417    0.0000 O   0  0
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  2 16  1  0
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  4 13  1  0
  5 12  1  0
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  7  8  1  0
  8  2  2  0
  9  3  1  0
 10  4  1  0
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 27  1  1  0
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 31  1  2  0
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 33  5  1  0
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 74 65  1  0
 75 64  2  0
 76 75  1  0
 54 50  2  0
 28  7  1  0
 70 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
6.69897000433602

><pIC50 value against TTDC00082>
6.69897000433602

$$$$

          11280715272D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
    3.8417   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6000   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2625   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9792   -1.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6000   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.4125   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9667   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7625    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4000    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 18  1  0     0  0
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  7 13  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13 26  1  0     0  0
 14  2  1  0     0  0
 11 15  1  6     0  0
 16 24  1  0     0  0
 17 10  1  0     0  0
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 19  5  1  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 38  1  0     0  0
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 26 16  1  0     0  0
 27  7  1  0     0  0
 28  1  2  0     0  0
 29  3  2  0     0  0
 30  6  2  0     0  0
 31  7  2  0     0  0
 17 32  1  1     0  0
 33 16  2  0     0  0
 34 20  2  0     0  0
 27 35  1  1     0  0
 36 22  2  0     0  0
 37 23  2  0     0  0
 38 23  1  0     0  0
 39 20  1  0     0  0
 40 35  1  0     0  0
 41 27  1  0     0  0
 42 49  1  0     0  0
 43 22  1  0     0  0
 44 32  1  0     0  0
 45  2  1  0     0  0
 46 40  2  0     0  0
 47 40  1  0     0  0
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 49 47  2  0     0  0
 50 42  1  0     0  0
 14 51  1  1     0  0
 52 21  1  0     0  0
 26 53  1  6     0  0
 54 25  1  0     0  0
 55 44  1  0     0  0
 56 44  2  0     0  0
 57 51  1  0     0  0
 58 57  1  0     0  0
 59 52  2  0     0  0
 60 58  1  0     0  0
 61 59  1  0     0  0
 62 55  2  0     0  0
 63 56  1  0     0  0
 64 63  2  0     0  0
 25  9  1  0     0  0
 54 61  2  0     0  0
 62 64  1  0     0  0
 42 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.88605664769316

><pIC50 value against TTDC00082>
7.49485002168009

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.8417   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4500   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5875   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7125   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3875   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
  6 17  1  1     0  0
 18 12  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21  3  1  0     0  0
 22  5  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 21  2  0     0  0
 32 31  1  0     0  0
 33 23  2  0     0  0
 34 28  2  0     0  0
 35 33  1  0     0  0
 36 27  1  0     0  0
 37 34  1  0     0  0
  8  6  1  0     0  0
 32 22  2  0     0  0
 37 36  2  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.25963731050576

><pIC50 value against TTDC00082>
5.83356988615672

$$$$

          11280715352D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    3.2542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -0.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1792   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -1.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5542   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7250   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.5500   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2417   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.9917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7542    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
  9 13  1  1     0  0
 14 20  1  1     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
 16 30  1  6     0  0
 31 12  2  0     0  0
 32 18  2  0     0  0
 33 21  2  0     0  0
 34 23  2  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 19  1  0     0  0
 41 23  1  0     0  0
 22 42  1  6     0  0
 43 24  1  0     0  0
 44 34  1  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 34  1  0     0  0
 49 54  1  0     0  0
 50 37  1  0     0  0
 51 39  1  0     0  0
 52 39  2  0     0  0
 53 42  1  0     0  0
 54 53  1  0     0  0
 55 40  2  0     0  0
 56 41  2  0     0  0
 57 55  1  0     0  0
 58 56  1  0     0  0
 59 52  1  0     0  0
 60 51  2  0     0  0
 61 59  2  0     0  0
 24  6  1  0     0  0
 43 57  2  0     0  0
 48 58  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.37161106994969

><pIC50 value against TTDC00082>
6.76955107862173

$$$$

          11280714542D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -6.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.2000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -7.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4792   -7.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542  -10.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5 19  1  0     0  0
  6 10  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
  4 11  1  6     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20 24  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 41  1  0     0  0
 24 26  2  0     0  0
 25 18  2  0     0  0
 26 23  1  0     0  0
 27  7  1  0     0  0
 28  1  2  0     0  0
 29  3  2  0     0  0
 30  7  2  0     0  0
 31  6  2  0     0  0
 16 32  1  1     0  0
 33 22  1  0     0  0
 34 20  2  0     0  0
 35 17  2  0     0  0
 36 34  1  0     0  0
 37 21  2  0     0  0
 38 23  2  0     0  0
 39 27  1  0     0  0
 40 17  1  0     0  0
 41 51  1  0     0  0
 42 21  1  0     0  0
 43 32  1  0     0  0
 44  2  1  0     0  0
 15 45  1  1     0  0
 46 18  1  0     0  0
 47 25  1  0     0  0
 48 39  1  0     0  0
 49 39  1  0     0  0
 50 39  1  0     0  0
 51 55  1  0     0  0
 52 43  1  0     0  0
 53 43  2  0     0  0
 54 45  1  0     0  0
 55 54  1  0     0  0
 56 46  2  0     0  0
 57 56  1  0     0  0
 58 53  1  0     0  0
 59 52  2  0     0  0
 60 58  2  0     0  0
 25  9  1  0     0  0
 47 57  2  0     0  0
 59 60  1  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.45593195564972

><pIC50 value against TTDC00082>
7.45593195564972

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.7000   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -3.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6625   -3.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -2.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1167   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 18  2  0     0  0
 13 11  1  0     0  0
 14  5  2  0     0  0
 15  9  1  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 13  2  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  4  1  0     0  0
 25 15  1  0     0  0
 26  6  2  0     0  0
 27  7  2  0     0  0
 28  9  2  0     0  0
 29 15  2  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 30  2  0     0  0
 33 31  2  0     0  0
  4  7  1  0     0  0
 29 33  1  0     0  0
 32 27  1  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.74472749489669

><pIC50 value against TTDC00082>
5.74472749489669

$$$$

          11280715172D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    2.3792   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -5.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -5.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6625   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6542   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
  2 11  1  6     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 22  1  0     0  0
 16  5  2  0     0  0
 17  4  2  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 28  2  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 19  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 21 15  1  0     0  0
 24 31  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.82390874094432

><pIC50 value against TTDC00082>
5.88605664769316

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    6.6042   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1292   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -7.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -6.3167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6417   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14 19  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 29  1  0     0  0
 27 28  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.34678748622466

><pIC50 value against TTDC00082>
6

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    3.8792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917   -3.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7625   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -3.2875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1958   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2917   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
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 25 23  2  0     0  0
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 59 61  2  0     0  0
 10 22  1  0     0  0
 46 58  2  0     0  0
 32 44  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.92081875395237

><pIC50 value against TTDC00082>
7.55284196865778

$$$$

          11280714442D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
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  2  9  1  0     0  0
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  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
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 18  1  1  0     0  0
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 60 58  2  0     0  0
  6 22  1  0     0  0
 45 57  2  0     0  0
 40 50  1  0     0  0
 59 60  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
7.79588001734407

$$$$

          11280715582D 1   1.00000     0.00000     0

 81 84  0     1  0            999 V2000
    2.4417   -5.4792    0.0000 S   0  0  3  0  0  0           0  0  0
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   11.0417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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 60 56  2  0     0  0
 34  8  1  0     0  0
 68 78  2  0     0  0
 80 81  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.85387196432176

><pIC50 value against TTDC00082>
8.92081875395237

$$$$

          11280715022D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
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  2  9  1  0     0  0
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  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
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 40 16  1  0     0  0
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 42 19  1  0     0  0
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 44 32  1  0     0  0
 45 24  1  0     0  0
 46 30  1  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 22  1  0     0  0
 50 37  1  0     0  0
 51 37  1  0     0  0
 52 37  1  0     0  0
 53 59  1  0     0  0
 54 44  2  0     0  0
 55 44  1  0     0  0
 56 45  1  0     0  0
 57 46  1  0     0  0
 58 48  1  0     0  0
 59 58  1  0     0  0
 60 47  2  0     0  0
 61 60  1  0     0  0
 62 55  2  0     0  0
 63 54  1  0     0  0
 64 62  1  0     0  0
  6 22  1  0     0  0
 49 61  2  0     0  0
 63 64  2  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.39794000867204

><pIC50 value against TTDC00082>
7.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 69 72  0     1  0            999 V2000
   -8.4042    2.9458    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2125    1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.6917   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  6  1  0     0  0
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 10  9  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 10 13  1  6     0  0
 14  2  1  0     0  0
 15 20  1  0     0  0
 16  2  2  0     0  0
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 18  3  1  0     0  0
 15 19  1  6     0  0
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 21 24  1  0     0  0
 22 13  1  0     0  0
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 24 45  1  0     0  0
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 27  1  1  0     0  0
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 29  1  2  0     0  0
 30  1  2  0     0  0
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 32  5  2  0     0  0
 33  4  2  0     0  0
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 35 14  2  0     0  0
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 37  1  1  0     0  0
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 42 14  1  0     0  0
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 53 18  1  0     0  0
 26 54  1  1     0  0
 31 55  1  6     0  0
 56 28  1  0     0  0
 57 44  2  0     0  0
 58 44  1  0     0  0
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 60 54  1  0     0  0
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 66 63  1  0     0  0
 67 58  2  0     0  0
 68 57  1  0     0  0
 69 67  1  0     0  0
 51 46  2  0     0  0
  8 28  1  0     0  0
 66 56  2  0     0  0
 68 69  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.60205999132796

><pIC50 value against TTDC00082>
8.60205999132796

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   22.7854  -24.3828    0.0000 O   0  0
   21.9596  -24.3828    0.0000 S   0  0
   22.3725  -25.0980    0.0000 O   0  0
   21.2525  -22.3209    0.0000 N   0  0
   21.9670  -21.9069    0.0000 C   0  0
   22.6828  -22.3186    0.0000 C   0  0
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   22.6797  -23.1452    0.0000 C   0  0
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   24.1062  -22.3127    0.0000 C   0  0
   23.3906  -21.9047    0.0000 C   0  0
   21.9639  -23.5572    0.0000 N   0  0
   21.2470  -24.7949    0.0000 C   0  0
   20.5361  -24.3792    0.0000 C   0  0
   19.8209  -24.7904    0.0000 C   0  0
   19.8193  -25.6171    0.0000 C   0  0
   21.2513  -25.6172    0.0000 C   0  0
   20.5409  -26.0304    0.0000 C   0  0
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   24.8265  -23.5537    0.0000 Cl  0  0
   20.5373  -21.9053    0.0000 C   0  0
   19.8241  -22.3182    0.0000 C   0  0
   19.1109  -21.9053    0.0000 C   0  0
   19.1146  -21.0802    0.0000 C   0  0
   18.4023  -20.6673    0.0000 C   0  0
   17.6871  -21.0786    0.0000 C   0  0
   17.6888  -21.9070    0.0000 C   0  0
   18.4017  -22.3160    0.0000 C   0  0
   21.2519  -23.1468    0.0000 C   0  0
 15 16  1  0
  8  9  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  1  0
  3  2  2  0
  9 10  2  0
  5  6  1  0
 10 11  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 11 12  2  0
 10 23  1  0
 12  6  1  0
  4 24  1  0
  5  7  2  0
 24 25  1  0
  8 13  1  0
 25 26  1  0
 13  2  1  0
 26 27  2  0
  2  1  2  0
 27 28  1  0
  2 14  1  0
 28 29  2  0
  6  8  2  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
 31 26  1  0
  4  5  1  0
  4 32  1  0
M  END

><pIC50 value against TTDS00043>
6.5

><pIC50 value against TTDC00082>
5.4

$$$$

          11280716012D 1   1.00000     0.00000     0

 82 86  0     1  0            999 V2000
    6.7400    0.3874    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4542    0.7990    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1662   -0.4379    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1662    0.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542    1.6213    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1706    2.8613    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1676    2.0348    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8839    1.6227    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5962    2.0338    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5977    2.8586    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8870    3.2723    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8819    0.7986    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5982    0.3859    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3082    1.6200    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3082    0.7974    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5982   -0.4406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3078   -0.8519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3078   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0213   -0.4408    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0258    0.3839    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7394    0.7951    0.0000 C   0  0  2  0  0  0           0  0  0
   12.4531   -0.4461    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4531    0.3814    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7394    1.6173    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4532    2.0310    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1665    0.7925    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8803    0.3787    0.0000 C   0  0  2  0  0  0           0  0  0
   14.5937    1.6160    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5937    0.7898    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8803   -0.4488    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3470   -0.5265    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5937   -0.8598    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8988   -1.1396    0.0000 N   0  0  3  0  0  0           0  0  0
   14.6795   -1.6807    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4850   -1.8503    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7405   -2.6394    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1865   -3.2505    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3810   -3.0766    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1254   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3117    0.3760    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4450    2.8577    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1551    3.2771    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0307    0.7970    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3110    0.3843    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5948    1.6253    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5952    0.7964    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3113   -0.4447    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5962   -1.6853    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5958   -0.8574    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8809   -0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1664   -0.8580    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.6859    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8816   -2.0975    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8797    0.3837    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1638    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4445   -0.4459    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4442    0.3831    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7283    0.7952    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0127    0.3825    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2966    1.6235    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0131   -0.4465    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2969    0.7946    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4228    0.3819    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1386    0.7940    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8537   -0.4477    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8541    0.3813    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1389    1.6229    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.5694    1.6229    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.2888    2.8623    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5700    3.2745    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0047    3.2745    0.0000 O   0  0  0  0  0  0           0  0  0
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   16.7192   -1.0550    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2026   -1.7232    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0561   -0.3021    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0231   -1.6386    0.0000 C   0  0  3  0  0  0           0  0  0
   18.8451   -1.6371    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9800   -0.8149    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0693   -2.4621    0.0000 C   0  0  0  0  0  0           0  0  0
 39 34  1  0     0  0
 25 41  1  0     0  0
  4 12  1  0     0  0
 41 42  1  0     0  0
 15 20  1  0     0  0
 23 26  1  0     0  0
 29 40  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  7  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 15 14  2  0     0  0
 13 16  1  6     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 17 19  1  0     0  0
 20 21  1  0     0  0
 21 23  1  0     0  0
 23 22  2  0     0  0
 21 24  1  1     0  0
 24 25  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 29 28  2  0     0  0
 27 30  1  6     0  0
 30 32  1  0     0  0
 31 32  2  0     0  0
 32 34  1  0     0  0
 46 54  1  0     0  0
 57 58  1  0     0  0
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 49 50  1  0     0  0
 50 51  2  0     0  0
 51 52  1  0     0  0
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 53 48  1  0     0  0
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 55 57  1  0     0  0
 57 56  2  0     0  0
 58 59  1  0     0  0
 59 62  1  0     0  0
 62 60  2  0     0  0
 59 61  1  6     0  0
 63 64  1  0     0  0
 64 66  1  0     0  0
 66 65  2  0     0  0
 64 67  1  6     0  0
 67 69  1  0     0  0
 68 69  2  0     0  0
 69 70  1  0     0  0
 70 71  2  0     0  0
 71 72  1  0     0  0
 72 73  2  0     0  0
 73 68  1  0     0  0
 72 74  1  0     0  0
 43  1  1  0     0  0
 33 31  1  0     0  0
 33 76  1  0     0  0
 35 33  1  0     0  0
 76 77  1  0     0  0
 34 35  2  0     0  0
 76 78  2  0     0  0
 35 36  1  0     0  0
 77 79  1  0     0  0
 36 37  2  0     0  0
 79 80  1  0     0  0
 37 38  1  0     0  0
 79 81  1  0     0  0
 38 39  2  0     0  0
 79 82  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.42021640338319

><pIC50 value against TTDC00082>
5.38721614328026

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
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    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
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  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
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 20 11  1  0     0  0
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 22 17  2  0     0  0
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 24  4  1  0     0  0
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 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
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 33 21  2  0     0  0
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 38 19  1  0     0  0
 39 43  2  0     0  0
 40 30  1  0     0  0
 41 37  1  0     0  0
 42 37  2  0     0  0
 43 42  1  0     0  0
 44 41  2  0     0  0
 45 39  1  0     0  0
 46 17  1  0     0  0
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 48 22  1  0     0  0
 49 34  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 57  1  0     0  0
 53 40  1  0     0  0
 54 40  2  0     0  0
 55 45  1  0     0  0
 56 47  1  0     0  0
 57 56  1  0     0  0
 58 46  2  0     0  0
 59 58  1  0     0  0
 60 53  2  0     0  0
 61 54  1  0     0  0
 62 61  2  0     0  0
  6 22  1  0     0  0
 48 59  2  0     0  0
 44 39  1  0     0  0
 60 62  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.76955107862173

><pIC50 value against TTDC00082>
7.52287874528034

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    7.2496    1.0047    0.0000 C   0  0
    6.8411    1.7176    0.0000 C   0  0
    6.4280    1.0073    0.0000 C   0  0
    9.8051   -0.3419    0.0000 O   0  0
    8.9797   -0.3419    0.0000 S   0  0
    9.3924   -1.0567    0.0000 O   0  0
    4.6969    2.9557    0.0000 C   0  0
    4.6957    2.1279    0.0000 C   0  0
    5.4109    1.7149    0.0000 C   0  0
    6.1277    2.1284    0.0000 C   0  0
    6.1248    2.9593    0.0000 C   0  0
    5.4091    3.3688    0.0000 C   0  0
    7.5574    2.1307    0.0000 C   0  0
    8.2729    1.7191    0.0000 N   0  0
    8.9871    2.1329    0.0000 C   0  0
    9.7026    1.7213    0.0000 C   0  0
    8.9858    2.9583    0.0000 O   0  0
    9.6995    0.8953    0.0000 C   0  0
   10.4140    0.4838    0.0000 C   0  0
   11.1292    0.8976    0.0000 C   0  0
   11.1253    1.7273    0.0000 C   0  0
   10.4100    2.1351    0.0000 C   0  0
    8.9840    0.4835    0.0000 N   0  0
    8.2675   -0.7537    0.0000 C   0  0
    7.5570   -0.3382    0.0000 C   0  0
    6.8421   -0.7493    0.0000 C   0  0
    6.8405   -1.5755    0.0000 C   0  0
    8.2717   -1.5756    0.0000 C   0  0
    7.5618   -1.9886    0.0000 C   0  0
    7.7350   -2.7916    0.0000 N   0  0
    8.5523   -2.8748    0.0000 S   0  0
    8.8839   -2.1233    0.0000 N   0  0
   11.8453    0.4870    0.0000 Cl  0  0
    3.9819    3.3683    0.0000 Cl  0  0
  9 10  2  0
 16 18  2  0
  3  2  1  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
  5  4  2  0
 20 21  1  0
 11 12  2  0
 21 22  2  0
 22 16  1  0
 12  7  1  0
 18 23  1  0
 23  5  1  0
 10  2  1  0
  5 24  1  0
  6  5  2  0
 24 25  2  0
  2 13  1  0
 25 26  1  0
  7  8  2  0
 26 27  2  0
 27 29  1  0
 28 24  1  0
 28 29  1  0
 13 14  1  0
 14 15  1  0
  8  9  1  0
 15 16  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
  2  1  1  0
 20 33  1  0
 15 17  2  0
  7 34  1  0
M  END

><pIC50 value against TTDS00043>
5.1

><pIC50 value against TTDC00082>
7.3

$$$$

          11280715272D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    2.9500   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8250   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7042   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3667   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -0.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7042   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -0.4875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9500    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5875   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3083    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 10 13  1  6     0  0
 14 22  1  0     0  0
 15  9  1  0     0  0
  5 16  1  6     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 37  1  0     0  0
 23 19  2  0     0  0
 24 28  1  0     0  0
 25 14  1  0     0  0
 26  1  2  0     0  0
 27  3  2  0     0  0
 28 39  1  0     0  0
 29  6  2  0     0  0
 15 30  1  1     0  0
 31 14  2  0     0  0
 32 18  2  0     0  0
 25 33  1  1     0  0
 34 20  2  0     0  0
 35 21  2  0     0  0
 36 24  2  0     0  0
 37 24  1  0     0  0
 38 18  1  0     0  0
 39 21  1  0     0  0
 40 33  1  0     0  0
 41 25  1  0     0  0
 42 49  1  0     0  0
 43 20  1  0     0  0
 44 30  1  0     0  0
 45  2  1  0     0  0
 46 40  2  0     0  0
 47 40  1  0     0  0
 48 46  1  0     0  0
 49 47  2  0     0  0
 50 42  1  0     0  0
 12 51  1  1     0  0
 52 19  1  0     0  0
 53 23  1  0     0  0
 54 44  2  0     0  0
 55 44  1  0     0  0
 56 51  1  0     0  0
 57 56  1  0     0  0
 58 52  2  0     0  0
 59 57  1  0     0  0
 60 58  1  0     0  0
 61 54  1  0     0  0
 62 55  2  0     0  0
 63 62  1  0     0  0
 23  8  1  0     0  0
 53 60  2  0     0  0
 63 61  2  0     0  0
 42 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.88605664769316

><pIC50 value against TTDC00082>
6.06048074738138

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 46  0     1  0            999 V2000
    2.6667    0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8417    0.9583    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3042   -1.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7042    1.9083    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0917   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -2.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -1.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8292   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8750   -0.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    4.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    4.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8  3  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
  6 13  1  1     0  0
 14 19  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  7  2  0     0  0
 19 21  1  0     0  0
  3 20  1  1     0  0
 21 15  1  0     0  0
 22 11  2  0     0  0
 23 16  1  0     0  0
 24 13  2  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28 29  2  0     0  0
 29 31  1  0     0  0
 30 13  1  0     0  0
 31 21  2  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 24  1  0     0  0
 36 20  1  0     0  0
 37 20  2  0     0  0
 38 24  1  0     0  0
 39 30  2  0     0  0
 40 36  2  0     0  0
 41 39  1  0     0  0
 42 37  1  0     0  0
 43 42  2  0     0  0
  6 12  1  0     0  0
 40 43  1  0     0  0
 38 41  2  0     0  0
 14 28  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.55284196865778

><pIC50 value against TTDC00082>
5.60205999132796

$$$$

          11280715012D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    1.2542   -5.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2875   -4.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0542   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -8.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -6.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -8.8375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6583   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -6.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -9.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 11  1  0     0  0
 17  2  1  0     0  0
 18  3  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
  6 21  1  1     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 11  2  0     0  0
 25 16  1  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 22  1  0     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
 35 21  2  0     0  0
 36 21  1  0     0  0
 37 27  1  0     0  0
 38 28  1  0     0  0
 39 35  1  0     0  0
 40 36  2  0     0  0
 41 40  1  0     0  0
  6  8  1  0     0  0
 26 14  2  0     0  0
 41 39  2  0     0  0
 29 15  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.85387196432176

><pIC50 value against TTDC00082>
6.50863830616573

$$$$

  SciTegic01161211252D

 77 80  0  0  0  0            999 V2000
    2.2875   -2.1042    0.0000 S   0  0
   12.8542   -7.2375    0.0000 C   0  0
   13.5792   -6.8500    0.0000 C   0  0  2  0  0  0
    7.5667   -8.5292    0.0000 C   0  0
   10.7250   -6.7417    0.0000 C   0  0
    1.4042   -6.8042    0.0000 C   0  0
   -0.7250   -6.3042    0.0000 C   0  0
    8.5542   -7.0750    0.0000 C   0  0
   12.1542   -6.7917    0.0000 N   0  0
    8.6292   -9.3375    0.0000 N   0  0
    7.8542   -6.6292    0.0000 N   0  0
   11.4250   -7.1792    0.0000 C   0  0  1  0  0  0
    8.3917   -8.5417    0.0000 C   0  0
    9.9917   -7.1292    0.0000 N   0  0
    2.1292   -6.4167    0.0000 N   0  0
   14.2875   -7.2917    0.0000 C   0  0
   11.3917   -8.0042    0.0000 C   0  0
    7.1292   -7.0167    0.0000 C   0  0  2  0  0  0
    6.4292   -6.5792    0.0000 C   0  0
   -0.0333   -6.7500    0.0000 N   0  0
    0.7042   -6.3625    0.0000 C   0  0  1  0  0  0
    3.5667   -6.4667    0.0000 C   0  0
    7.2917   -9.3042    0.0000 C   0  0
    7.0917   -7.8500    0.0000 C   0  0
   11.5792   -8.8125    0.0000 C   0  0
    9.2917   -6.6875    0.0000 C   0  0  1  0  0  0
    3.0000   -1.6875    0.0000 O   0  0
    2.6625   -2.8417    0.0000 O   0  0
    7.9500   -9.8042    0.0000 C   0  0
    2.8375   -6.8542    0.0000 C   0  0  2  0  0  0
    5.7000   -6.9667    0.0000 N   0  0
    1.4625   -2.1042    0.0000 O   0  0
    2.2792   -1.2792    0.0000 O   0  0
    4.2667   -6.9125    0.0000 N   0  0
   13.5792   -6.0167    0.0000 C   0  0
   -1.4583   -6.6917    0.0000 O   0  0
   12.8500   -8.0625    0.0000 O   0  0
    5.0000   -6.5250    0.0000 C   0  0
   -0.6958   -5.4792    0.0000 O   0  0
    1.3667   -7.6292    0.0000 O   0  0
   10.7167   -5.9167    0.0000 O   0  0
    8.5542   -7.9000    0.0000 O   0  0
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   14.2542   -8.1167    0.0000 O   0  0
    6.4250   -5.7542    0.0000 O   0  0
    3.5917   -5.6417    0.0000 O   0  0
   10.9792   -9.3792    0.0000 O   0  0
   -2.1583   -6.2500    0.0000 C   0  0
   15.0167   -6.9042    0.0000 N   0  0
    2.1792   -3.5167    0.0000 C   0  0
    1.2167   -4.8625    0.0000 C   0  0
   12.3667   -9.0500    0.0000 O   0  0
   14.0792   -5.3542    0.0000 C   0  0
    0.8750   -4.1042    0.0000 C   0  0
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    6.5292   -9.6250    0.0000 C   0  0
    9.2250   -5.8542    0.0000 C   0  0
    2.8042   -7.6792    0.0000 C   0  0
    7.8417  -10.6292    0.0000 C   0  0
   -2.8833   -6.6292    0.0000 C   0  0
   -2.7458   -5.6625    0.0000 C   0  0
   -2.1208   -5.4250    0.0000 C   0  0
   14.8917   -5.4542    0.0000 C   0  0
   13.7500   -4.5917    0.0000 C   0  0
    9.5000   -5.0792    0.0000 C   0  0
    3.2417   -8.3792    0.0000 C   0  0
    8.9667   -4.4542    0.0000 C   0  0
    2.8542   -9.1125    0.0000 C   0  0
    6.4250  -10.4417    0.0000 C   0  0
    3.0667   -9.9042    0.0000 C   0  0
    9.2417   -3.6750    0.0000 C   0  0
    7.0792  -10.9500    0.0000 C   0  0
   14.2417   -3.9375    0.0000 C   0  0
   15.3917   -4.7917    0.0000 C   0  0
   15.0667   -4.0292    0.0000 C   0  0
  2  9  1  0
  3  2  1  0
  4 24  1  0
  5 14  1  0
  6 21  1  0
  7 20  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 18  1  0
 12  5  1  0
 13  4  2  0
 14 26  1  0
 15  6  1  0
 16  3  1  0
 12 17  1  1
 18 19  1  0
 19 31  1  0
 20 21  1  0
 21 43  1  1
 22 30  1  0
 23  4  1  0
 18 24  1  1
 25 17  1  0
 26  8  1  0
 27  1  1  0
 28  1  1  0
 29 23  2  0
 30 15  1  0
 31 38  1  0
 32  1  2  0
 33  1  2  0
 34 22  1  0
  3 35  1  1
 36  7  1  0
 37  2  2  0
 38 34  1  0
 39  7  2  0
 40  6  2  0
 41  5  2  0
 42  8  2  0
 43 51  1  0
 44 16  2  0
 45 19  2  0
 46 22  2  0
 47 25  2  0
 48 36  1  0
 49 16  1  0
 50 28  1  0
 51 55  2  0
 52 25  1  0
 53 35  1  0
 54 56  2  0
 55 57  1  0
 56 50  1  0
 57 50  2  0
 58 23  1  0
 26 59  1  6
 30 60  1  6
 61 29  1  0
 62 48  1  0
 63 48  1  0
 64 48  1  0
 65 53  2  0
 66 53  1  0
 67 59  1  0
 68 60  1  0
 69 67  1  0
 70 68  1  0
 71 58  2  0
 72 70  1  0
 73 69  1  0
 74 71  1  0
 75 66  2  0
 76 65  1  0
 77 75  1  0
 51 54  1  0
 29 10  1  0
 61 74  2  0
 77 76  2  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
6

$$$$

  SciTegic10121214042D

 33 36  0  0  0  0            999 V2000
    2.2859   -4.8355    0.0000 C   0  0
    3.0823   -4.6464    0.0000 N   0  0
    3.4375   -3.8901    0.0000 C   0  0  1  0  0  0
    2.2745   -2.9792    0.0000 N   0  0
    3.0766   -3.1511    0.0000 C   0  0
    1.6328   -4.3198    0.0000 C   0  0
    1.6328   -3.4948    0.0000 C   0  0
    2.2745   -5.6547    0.0000 C   0  0
    4.2625   -3.8901    0.0000 N   0  0
    4.6808   -4.5948    0.0000 C   0  0
    3.5808   -2.5094    0.0000 O   0  0
    2.9792   -6.0730    0.0000 C   0  0
    4.2683   -5.3167    0.0000 O   0  0
    5.5058   -4.5948    0.0000 C   0  0
    5.9183   -5.2995    0.0000 C   0  0
    2.0855   -2.1714    0.0000 C   0  0
    6.7433   -5.2937    0.0000 C   0  0
    3.7011   -5.6605    0.0000 F   0  0
    0.9167   -4.7323    0.0000 C   0  0
    7.1672   -6.0042    0.0000 C   0  0
    0.9167   -3.0823    0.0000 C   0  0
    1.5526   -6.0558    0.0000 C   0  0
    7.9922   -5.9870    0.0000 O   0  0
    5.9355   -6.7261    0.0000 C   0  0
    5.5172   -6.0214    0.0000 C   0  0
    2.9792   -6.8922    0.0000 C   0  0
    6.7605   -6.7261    0.0000 C   0  0
    8.3933   -5.2766    0.0000 C   0  0
    0.2062   -4.3198    0.0000 C   0  0
    1.5526   -6.8808    0.0000 C   0  0
    0.2062   -3.4948    0.0000 C   0  0
    2.2573   -7.3047    0.0000 C   0  0
    3.9231   -3.2231    0.0000 H   0  0
  2  1  2  0
  3  2  1  0
  4  7  1  0
  5  3  1  0
  6  1  1  0
  7  6  1  0
  8  1  1  0
  3  9  1  1
 10  9  1  0
 11  5  2  0
 12  8  1  0
 13 10  2  0
 14 10  1  0
 15 14  1  0
 16  4  1  0
 17 15  1  0
 18 12  1  0
 19  6  2  0
 20 17  2  0
 21  7  2  0
 22  8  2  0
 23 20  1  0
 24 25  1  0
 25 15  2  0
 26 12  2  0
 27 24  2  0
 28 23  1  0
 29 19  1  0
 30 22  1  0
 31 29  2  0
 32 30  2  0
  5  4  1  0
 32 26  1  0
 31 21  1  0
 27 20  1  0
  3 33  1  6
M  END

><pIC50 value against TTDS00043>
6.3767507096021

><pIC50 value against TTDC00082>
5.67778070526608

$$$$

          11280715172D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    7.5417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6500   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -1.6625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5667   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.6625    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6417   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -2.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5667    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1625   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2417    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 23  1  0     0  0
 14 36  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19  3  1  0     0  0
 15 20  1  1     0  0
 21 12  1  0     0  0
 22  5  1  0     0  0
 23  8  1  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26  1  2  0     0  0
  6 27  1  6     0  0
 28  5  2  0     0  0
 29  7  2  0     0  0
 30  8  2  0     0  0
 31 14  2  0     0  0
 32 17  2  0     0  0
 33 22  1  0     0  0
 34 21  2  0     0  0
 35 24  1  0     0  0
 36 50  1  0     0  0
 37 17  1  0     0  0
 38 21  1  0     0  0
 39 27  1  0     0  0
 40  2  1  0     0  0
 41 19  1  0     0  0
 42 24  2  0     0  0
 23 43  1  6     0  0
 44 25  1  0     0  0
 45 33  1  0     0  0
 46 33  1  0     0  0
 47 33  1  0     0  0
 48 35  1  0     0  0
 49 35  2  0     0  0
 50 54  1  0     0  0
 51 39  1  0     0  0
 52 39  2  0     0  0
 53 43  1  0     0  0
 54 53  1  0     0  0
 55 41  2  0     0  0
 56 42  1  0     0  0
 57 55  1  0     0  0
 58 56  2  0     0  0
 59 52  1  0     0  0
 60 51  2  0     0  0
 61 59  2  0     0  0
 60 61  1  0     0  0
 25 10  1  0     0  0
 44 57  2  0     0  0
 49 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.45593195564972

><pIC50 value against TTDC00082>
8.26760624017703

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.4792   -6.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0875   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2375   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -7.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -4.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042   -8.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4250   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -5.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5375   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 16  2  0     0  0
  6 19  1  1     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25 26  2  0     0  0
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 27 20  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 25  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
  8  6  1  0     0  0
 34 24  2  0     0  0
 37 36  1  0     0  0
 30 21  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.97061622231479

><pIC50 value against TTDC00082>
6.76700388960785

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.1542   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3292   -0.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1917    0.6083    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3250   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.6292    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1167   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
  5 12  1  1     0  0
 13  6  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 19  1  0     0  0
 22 21  2  0     0  0
 23 15  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
 27 20  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 20  1  0     0  0
 31 25  2  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 24  2  0     0  0
 36 29  1  0     0  0
 37 28  2  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
  5 11  1  0     0  0
 37 39  1  0     0  0
 30 38  2  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.09691001300806

><pIC50 value against TTDC00082>
6.2518119729938

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
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   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
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 24  4  1  0     0  0
 25 23  2  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  2  2  0     0  0
 29  5  2  0     0  0
 30 15  1  0     0  0
 31 16  2  0     0  0
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 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 51  1  0     0  0
 37 25  1  0     0  0
 38 19  1  0     0  0
 39 30  1  0     0  0
 40 43  2  0     0  0
 41 37  1  0     0  0
 42 37  2  0     0  0
 43 42  1  0     0  0
 44 41  2  0     0  0
 45 17  1  0     0  0
 20 46  1  6     0  0
 47 22  1  0     0  0
 48 34  1  0     0  0
 49 34  1  0     0  0
 50 34  1  0     0  0
 51 56  1  0     0  0
 52 40  1  0     0  0
 53 39  1  0     0  0
 54 39  2  0     0  0
 55 46  1  0     0  0
 56 55  1  0     0  0
 57 45  2  0     0  0
 58 57  1  0     0  0
 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
  6 22  1  0     0  0
 47 58  2  0     0  0
 44 40  1  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.82390874094432

><pIC50 value against TTDC00082>
7.14874165128093

$$$$

          11280715562D 1   1.00000     0.00000     0

105111  0     1  0            999 V2000
    8.6542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5292   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.1250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.8417   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
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   14.9875   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
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 40 61  2  0     0  0
104101  1  0     0  0
 80 68  2  0     0  0
103105  2  0     0  0
 67 81  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.55284196865778

><pIC50 value against TTDC00082>
7.55284196865778

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
    5.1902  -22.8500    0.0000 C   0  0
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    9.4782  -23.6724    0.0000 C   0  0
   10.1933  -24.0837    0.0000 C   0  0
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 18 12  1  0
  8  9  1  0
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 10 19  1  0
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 27 28  1  0
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 12 14  2  0
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 31 27  2  0
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 22 32  2  0
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  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
 17 18  2  0
 17 37  1  0
M  END

><pIC50 value against TTDS00043>
8

><pIC50 value against TTDC00082>
6.8

$$$$

          11280714542D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  2  0  0  0           0  0  0
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  2  1  1  0     0  0
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 44 18  1  0     0  0
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 48 35  1  0     0  0
 49 35  1  0     0  0
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 54 43  1  0     0  0
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 58 57  1  0     0  0
 59 52  2  0     0  0
 60 53  1  0     0  0
 61 60  2  0     0  0
 22  9  1  0     0  0
 46 58  2  0     0  0
 59 61  1  0     0  0
 32 45  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.38721614328026

><pIC50 value against TTDC00082>
7.38721614328026

$$$$

          11280715142D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.3000   -1.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4750   -0.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3375    0.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4667   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.2500   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.5917    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
  5 12  1  1     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 12  2  0     0  0
 22 19  1  0     0  0
 23 22  2  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 21  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 21  1  0     0  0
 34 25  2  0     0  0
 35 23  1  0     0  0
 36 24  2  0     0  0
 37 31  2  0     0  0
 38 36  1  0     0  0
 39 32  1  0     0  0
 40 39  2  0     0  0
  5 11  1  0     0  0
 37 40  1  0     0  0
 33 38  2  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.16749108729376

><pIC50 value against TTDC00082>
6.23657200643706

$$$$

          11280716002D 1   1.00000     0.00000     0

 78 80  0     1  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625  -11.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375    7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750    6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6083   -8.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0833   -9.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667  -13.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875  -10.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1333   -5.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125    5.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6208  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2042    8.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7333    8.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6917    3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417  -14.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5125  -14.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1458   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6958    2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -6.9000    0.0000 C   0  0  1  0  0  0           0  0  0
   12.8958   13.7375    0.0000 O   0  5  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    4.7083    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5208   14.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0958   12.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1458    6.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2500   14.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5625    7.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375  -12.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4333   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2583    9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0458  -15.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875  -15.9833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0292   -8.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1958   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6167    4.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1708    0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3083  -13.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   10.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   13.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9458   -7.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5208  -17.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7833   12.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   10.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7208   11.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7833   13.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6875   -2.4125    0.0000 Na  0  3  0  0  0  0           0  0  0
   -1.0042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -7.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7458    5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042    1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9958    3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7958    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8208    4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917  -17.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250  -18.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0708   -6.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -6.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -5.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    7.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042  -19.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -18.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750  -19.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3 11  1  0     0  0
  4 16  1  0     0  0
  5 18  1  0     0  0
  6 17  1  0     0  0
  7 28  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  9  1  6     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16 24  1  6     0  0
 17 18  1  0     0  0
 18 41  1  6     0  0
 19 31  1  0     0  0
 20 10  1  6     0  0
 21 20  1  0     0  0
 22  2  1  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 48  1  0     0  0
 27 19  1  0     0  0
 28 13  1  1     0  0
 29  1  1  0     0  0
 30 22  1  0     0  0
 31 14  1  0     0  0
 32  1  2  0     0  0
 33  1  2  0     0  0
 34  6  1  0     0  0
 35  1  1  0     0  0
 36  6  2  0     0  0
 37  5  2  0     0  0
 38  4  2  0     0  0
 39  3  2  0     0  0
 40  7  2  0     0  0
 41 50  1  0     0  0
 42 20  1  0     0  0
 43 19  2  0     0  0
 44 21  2  0     0  0
 45 25  2  0     0  0
 46 26  2  0     0  0
 47 34  1  0     0  0
 48 27  1  0     0  0
 49 21  1  0     0  0
 50 55  1  0     0  0
 51 35  1  0     0  0
 52 25  1  0     0  0
 53 42  1  0     0  0
 54 57  1  0     0  0
 55 56  2  0     0  0
 56 51  1  0     0  0
 57 51  2  0     0  0
 59 22  2  0     0  0
 60 28  1  0     0  0
 31 61  1  6     0  0
 62 30  2  0     0  0
 63 47  1  0     0  0
 64 47  1  0     0  0
 65 47  1  0     0  0
 66 53  1  0     0  0
 67 53  2  0     0  0
 68 60  1  0     0  0
 69 61  1  0     0  0
 70 68  1  0     0  0
 71 69  1  0     0  0
 72 59  1  0     0  0
 73 70  1  0     0  0
 74 71  1  0     0  0
 75 62  1  0     0  0
 76 67  1  0     0  0
 77 66  2  0     0  0
 78 77  1  0     0  0
 54 50  2  0     0  0
 30  8  1  0     0  0
 72 75  2  0     0  0
 78 76  2  0     0  0
M  CHG  2  29  -1  58   1
M  END

><pIC50 value against TTDS00043>
9.33724216831843

><pIC50 value against TTDC00082>
5.95860731484178

$$$$

  SciTegic01161211252D

 74 77  0  0  0  0            999 V2000
    1.9167   -2.1042    0.0000 S   0  0
    7.1917   -8.5292    0.0000 C   0  0
   10.3542   -6.7417    0.0000 C   0  0
    1.0292   -6.8042    0.0000 C   0  0
   -1.0958   -6.3042    0.0000 C   0  0
    8.1875   -7.0750    0.0000 C   0  0
    8.2542   -9.3375    0.0000 N   0  0
    7.4875   -6.6292    0.0000 N   0  0
    8.0250   -8.5417    0.0000 C   0  0
    9.6167   -7.1292    0.0000 N   0  0
    1.7625   -6.4167    0.0000 N   0  0
   11.0542   -7.1792    0.0000 C   0  0  2  0  0  0
   11.0167   -8.0042    0.0000 C   0  0
    6.7542   -7.0167    0.0000 C   0  0  2  0  0  0
    6.0542   -6.5792    0.0000 C   0  0
   -0.4000   -6.7500    0.0000 N   0  0
    0.3292   -6.3625    0.0000 C   0  0  1  0  0  0
    3.1917   -6.4667    0.0000 C   0  0
    6.9250   -9.3042    0.0000 C   0  0
    6.7250   -7.8500    0.0000 C   0  0
   11.7792   -6.7917    0.0000 N   0  0
   11.2042   -8.8125    0.0000 C   0  0
   12.4792   -7.2375    0.0000 C   0  0
    8.9167   -6.6875    0.0000 C   0  0  1  0  0  0
    2.6250   -1.6875    0.0000 O   0  0
    2.2917   -2.8417    0.0000 O   0  0
    7.5792   -9.8042    0.0000 C   0  0
    2.4667   -6.8542    0.0000 C   0  0  2  0  0  0
    5.3292   -6.9667    0.0000 N   0  0
    1.0875   -2.1042    0.0000 O   0  0
    1.9125   -1.2792    0.0000 O   0  0
    3.8917   -6.9125    0.0000 N   0  0
   -1.8333   -6.6917    0.0000 O   0  0
    4.6292   -6.5250    0.0000 C   0  0
   -1.0708   -5.4792    0.0000 O   0  0
   10.3500   -5.9167    0.0000 O   0  0
    1.0000   -7.6292    0.0000 O   0  0
    8.1792   -7.9000    0.0000 O   0  0
    0.3625   -5.5292    0.0000 C   0  0
    6.0500   -5.7542    0.0000 O   0  0
    3.2250   -5.6417    0.0000 O   0  0
   10.6042   -9.3792    0.0000 O   0  0
   12.4750   -8.0625    0.0000 O   0  0
   -2.5250   -6.2500    0.0000 C   0  0
    1.8042   -3.5167    0.0000 C   0  0
    0.8417   -4.8625    0.0000 C   0  0
   13.2125   -6.8500    0.0000 C   0  0
   12.0000   -9.0500    0.0000 O   0  0
   13.9167   -7.2917    0.0000 C   0  0
    0.5042   -4.1042    0.0000 C   0  0
    1.6667   -4.9417    0.0000 C   0  0
    0.9792   -3.4292    0.0000 C   0  0
    2.1500   -4.2667    0.0000 C   0  0
   14.6417   -6.9042    0.0000 C   0  0
    6.1625   -9.6250    0.0000 C   0  0
    8.8542   -5.8542    0.0000 C   0  0
    2.4292   -7.6792    0.0000 C   0  0
    7.4750  -10.6292    0.0000 C   0  0
   -3.2583   -6.6292    0.0000 C   0  0
   -3.1125   -5.6625    0.0000 C   0  0
   -2.4958   -5.4250    0.0000 C   0  0
   15.3417   -7.3417    0.0000 C   0  0
   14.6667   -6.0792    0.0000 C   0  0
    2.8667   -8.3792    0.0000 C   0  0
    9.1292   -5.0792    0.0000 C   0  0
    2.4875   -9.1125    0.0000 C   0  0
    8.5917   -4.4542    0.0000 C   0  0
    6.0542  -10.4417    0.0000 C   0  0
    2.7000   -9.9042    0.0000 C   0  0
    8.8667   -3.6750    0.0000 C   0  0
    6.7125  -10.9500    0.0000 C   0  0
   15.3917   -5.6917    0.0000 C   0  0
   16.0750   -6.9542    0.0000 C   0  0
   16.1042   -6.1292    0.0000 C   0  0
  2 20  1  0
  3 10  1  0
  4 17  1  0
  5 16  1  0
  6  8  1  0
  7  9  1  0
  8 14  1  0
  9  2  2  0
 10 24  1  0
 11  4  1  0
 12  3  1  0
 12 13  1  1
 14 15  1  0
 15 29  1  0
 16 17  1  0
 17 39  1  1
 18 28  1  0
 19  2  1  0
 14 20  1  1
 21 12  1  0
 22 13  1  0
 23 21  1  0
 24  6  1  0
 25  1  1  0
 26  1  1  0
 27 19  2  0
 28 11  1  0
 29 34  1  0
 30  1  2  0
 31  1  2  0
 32 18  1  0
 33  5  1  0
 34 32  1  0
 35  5  2  0
 36  3  2  0
 37  4  2  0
 38  6  2  0
 39 46  1  0
 40 15  2  0
 41 18  2  0
 42 22  2  0
 43 23  2  0
 44 33  1  0
 45 26  1  0
 46 51  2  0
 47 23  1  0
 48 22  1  0
 49 47  1  0
 50 52  2  0
 51 53  1  0
 52 45  1  0
 53 45  2  0
 54 49  1  0
 55 19  1  0
 24 56  1  6
 28 57  1  6
 58 27  1  0
 59 44  1  0
 60 44  1  0
 61 44  1  0
 62 54  2  0
 63 54  1  0
 64 57  1  0
 65 56  1  0
 66 64  1  0
 67 65  1  0
 68 55  2  0
 69 66  1  0
 70 67  1  0
 71 68  1  0
 72 63  2  0
 73 62  1  0
 74 72  1  0
 46 50  1  0
 27  7  1  0
 58 71  2  0
 73 74  2  0
M  END

><pIC50 value against TTDS00043>
7

><pIC50 value against TTDC00082>
7

$$$$

          11280715172D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    5.5292   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -9.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -9.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -9.0750    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0000   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -8.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292  -10.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -8.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0042   -7.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -6.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -8.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
  5 17  1  6     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 15  2  0     0  0
 23  8  1  0     0  0
 24 22  1  0     0  0
 25 26  2  0     0  0
 26 15  1  0     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 19 11  1  0     0  0
 24 29  2  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.69897000433602

><pIC50 value against TTDC00082>
5.74472749489669

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.9792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -2.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5 13  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  6  2  0     0  0
 18 10  2  0     0  0
 19 16  1  0     0  0
 20  8  2  0     0  0
 21 11  2  0     0  0
 22 13  2  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 26  2  0     0  0
 29 23  2  0     0  0
 30 24  2  0     0  0
 31 27  2  0     0  0
  6  5  1  0     0  0
 31 25  1  0     0  0
 28 22  1  0     0  0
 14 15  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
5.52287874528034

$$$$

          11280714472D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    1.5542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3250   -2.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9250   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5125   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5042   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 15  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 39  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 14  1  0     0  0
 23 18  2  0     0  0
 24 31  2  0     0  0
 25  4  1  0     0  0
 26 24  1  0     0  0
 27  4  2  0     0  0
 28  3  2  0     0  0
 29  2  2  0     0  0
 30  5  2  0     0  0
 31 34  1  0     0  0
 32 16  1  0     0  0
 33 14  2  0     0  0
 34 22  1  0     0  0
 35 17  2  0     0  0
 36 20  2  0     0  0
 37 26  2  0     0  0
 38 25  1  0     0  0
 39 53  1  0     0  0
 40 17  1  0     0  0
 41 20  1  0     0  0
 42 32  1  0     0  0
 43 45  2  0     0  0
 44 18  1  0     0  0
 45 46  1  0     0  0
 46 34  2  0     0  0
 21 47  1  6     0  0
 48 26  1  0     0  0
 49 23  1  0     0  0
 50 38  1  0     0  0
 51 38  1  0     0  0
 52 38  1  0     0  0
 53 57  1  0     0  0
 54 42  1  0     0  0
 55 42  2  0     0  0
 56 47  1  0     0  0
 57 56  1  0     0  0
 58 44  2  0     0  0
 59 58  1  0     0  0
 60 55  1  0     0  0
 61 54  2  0     0  0
 62 60  2  0     0  0
  6 23  1  0     0  0
 49 59  2  0     0  0
 24 43  1  0     0  0
 61 62  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.95860731484178

><pIC50 value against TTDC00082>
7.72124639904717

$$$$

          11280715162D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    5.5292   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -6.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -6.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0000   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -7.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0042   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 22  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
  5 17  1  6     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 28  2  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 26  1  0     0  0
 35 30  2  0     0  0
 36 29  1  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 35  1  0     0  0
 40 37  1  0     0  0
 19 11  1  0     0  0
 31 25  2  0     0  0
 36 39  2  0     0  0
 38 40  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.04575749056067

><pIC50 value against TTDC00082>
6.04575749056067

$$$$

          11280715582D 1   1.00000     0.00000     0

 82 85  0     1  0            999 V2000
    2.4417   -5.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8792   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7542   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3250   -1.6667    0.0000 C   0  0  1  0  0  0           0  0  0
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 81 82  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.43179827593301

><pIC50 value against TTDC00082>
7.69897000433602

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
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  9  4  1  0
 17 18  2  0
  3  2  2  0
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 16 21  1  0
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 30 32  2  0
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 34 33  1  0
 33 29  2  0
 16 17  1  0
  9 31  1  0
M  END

><pIC50 value against TTDS00043>
6.3

><pIC50 value against TTDC00082>
7.9

$$$$

          11280715582D 1   1.00000     0.00000     0

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 42  5  2  0     0  0
 43  6  2  0     0  0
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 54 26  1  0     0  0
 55 33  1  0     0  0
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 58 30  1  0     0  0
 59 46  1  0     0  0
 60 62  1  0     0  0
 61 63  2  0     0  0
 62 55  2  0     0  0
 63 55  1  0     0  0
 64  8  1  0     0  0
 65 27  1  0     0  0
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 32 67  1  6     0  0
 36 68  1  1     0  0
 69 34  1  0     0  0
 70 59  2  0     0  0
 71 59  1  0     0  0
 72 67  1  0     0  0
 73 68  1  0     0  0
 74 72  1  0     0  0
 75 73  1  0     0  0
 76 65  2  0     0  0
 77 74  1  0     0  0
 78 75  1  0     0  0
 79 76  1  0     0  0
 80 71  2  0     0  0
 81 70  1  0     0  0
 82 80  1  0     0  0
 60 56  2  0     0  0
 34 11  1  0     0  0
 69 79  2  0     0  0
 81 82  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.58502665202918

><pIC50 value against TTDC00082>
7.58502665202918

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    4.2875   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -6.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4750   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -5.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5292   -5.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7542   -4.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -9.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -6.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -4.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2750   -5.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5042   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.4042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.3167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8375   -6.0500    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.3333   -6.0500    0.0000 H   0  0  0  0  0  0           0  0  0
    0.2417   -3.4250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  3  2  0     0  0
 22 10  2  0     0  0
 23 14  1  0     0  0
 24 10  1  0     0  0
 25  2  1  0     0  0
 26 30  1  0     0  0
 27 12  2  0     0  0
 28 16  2  0     0  0
 29 24  1  0     0  0
 30 33  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
  6 39  1  1     0  0
  5 40  1  6     0  0
 15 41  1  1     0  0
 14 42  1  6     0  0
  7 16  1  0     0  0
 28 35  1  0     0  0
 14 20  1  0     0  0
 19 15  1  0     0  0
 15 23  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.73992861201492

><pIC50 value against TTDC00082>
5.37171326891049

$$$$

  SciTegic01161211252D

 76 79  0  0  0  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0
    1.7125   -1.2000    0.0000 C   0  0
    2.5625  -11.9917    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
    1.7125    1.2042    0.0000 N   0  0
    3.0833   -9.4458    0.0000 N   0  0
    1.5667  -13.1167    0.0000 N   0  0
    2.0875  -10.5667    0.0000 C   0  0  1  0  0  0
    2.5875    0.0208    0.0000 C   0  0
    6.2125    5.8333    0.0000 N   0  0
    0.6208  -10.2667    0.0000 C   0  0
    8.2042    8.0750    0.0000 N   0  0
    5.6917    3.2917    0.0000 C   0  0
    6.7333    8.3792    0.0000 C   0  0  1  0  0  0
    2.0417  -14.5417    0.0000 C   0  0  2  0  0  0
    3.5125  -14.8458    0.0000 C   0  0
    0.2917   -0.7458    0.0000 C   0  0
    0.1458   -8.8417    0.0000 C   0  0
    5.2167    4.7083    0.0000 C   0  0  2  0  0  0
    4.6958    2.1667    0.0000 N   0  0
   12.8958   13.7375    0.0000 O   0  0
   10.2500   14.2875    0.0000 O   0  0
    0.2917    0.7500    0.0000 C   0  0
    4.1750   -0.3792    0.0000 C   0  0
   12.5208   14.8750    0.0000 O   0  0
   12.0958   12.8417    0.0000 O   0  0
    2.1833   -2.6250    0.0000 C   0  0
   10.1458    6.3458    0.0000 O   0  0
    3.1333   -5.4750    0.0000 N   0  0
    4.6500   -1.8042    0.0000 N   0  0
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    0.5250  -18.2125    0.0000 C   0  0
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   -2.3167    0.7500    0.0000 C   0  0
    1.0042  -19.6333    0.0000 C   0  0
    3.4667  -18.8083    0.0000 C   0  0
    2.4750  -19.9333    0.0000 C   0  0
  2 29  1  0
  3 10  1  0
  4 16  1  0
  5 14  1  0
  6 39  1  0
  7 11  1  0
  8  6  1  0
  9  3  1  0
 10  8  1  6
 11  2  2  0
 12  4  1  0
 13 10  1  0
 14 16  1  0
 15 21  1  0
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 17  9  1  6
 18 17  1  0
 19  2  1  0
 20 13  1  0
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 22 15  1  0
 23  1  1  0
 24  1  1  0
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 27  1  2  0
 28  1  2  0
 29 45  1  0
 30  5  1  0
 31 50  1  0
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 33  5  2  0
 34  3  2  0
 35  4  2  0
 36  6  2  0
 37 49  1  0
 38 17  1  0
 39 31  1  0
 40 15  2  0
 41 18  2  0
 42 20  2  0
 43 26  2  0
 44 30  1  0
 45 32  1  0
 46 22  1  0
 47 18  1  0
 48 24  1  0
 49 56  1  0
 45 50  1  6
 21 51  1  6
 52 20  1  0
 53 38  1  0
 54 60  1  0
 55 58  1  0
 56 57  2  0
 57 48  1  0
 58 48  2  0
 59 19  2  0
 60 51  1  0
 61 25  2  0
 62 44  1  0
 63 44  1  0
 64 44  1  0
 39 65  1  1
 66 54  1  0
 67 53  1  0
 68 53  2  0
 69 65  1  0
 70 69  1  0
 71 59  1  0
 72 70  1  0
 73 61  1  0
 74 68  1  0
 75 67  2  0
 76 75  1  0
 55 49  2  0
 25  7  1  0
 71 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
5.22184874961636

><pIC50 value against TTDC00082>
5.22184874961636

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
    0.2083   -9.3542    0.0000 O   0  0
   -0.6167   -9.3542    0.0000 S   0  0
   -0.2042  -10.0686    0.0000 O   0  0
   -4.8973   -6.0583    0.0000 C   0  0
   -4.8984   -6.8857    0.0000 C   0  0
   -4.1836   -7.2985    0.0000 C   0  0
   -3.4672   -6.8852    0.0000 C   0  0
   -3.4700   -6.0547    0.0000 C   0  0
   -4.1854   -5.6455    0.0000 C   0  0
   -2.7520   -7.2966    0.0000 C   0  0
   -2.0382   -6.8829    0.0000 C   0  0
   -1.3231   -7.2943    0.0000 N   0  0
   -0.6093   -6.8807    0.0000 C   0  0
    0.1058   -7.2921    0.0000 C   0  0
   -0.6106   -6.0557    0.0000 O   0  0
    0.1027   -8.1178    0.0000 C   0  0
    0.8170   -8.5290    0.0000 C   0  0
    1.5318   -8.1154    0.0000 C   0  0
    1.5278   -7.2861    0.0000 C   0  0
    0.8130   -6.8785    0.0000 C   0  0
   -0.6123   -8.5293    0.0000 N   0  0
   -1.3285   -9.7658    0.0000 C   0  0
   -2.0387   -9.3505    0.0000 C   0  0
   -2.7532   -9.7614    0.0000 C   0  0
   -2.7548  -10.5872    0.0000 C   0  0
   -1.3242  -10.5873    0.0000 C   0  0
   -2.0339  -11.0001    0.0000 C   0  0
   -1.8607  -11.8026    0.0000 N   0  0
   -1.0438  -11.8858    0.0000 S   0  0
   -0.7124  -11.1347    0.0000 N   0  0
    2.2474   -8.5258    0.0000 Br  0  0
   -2.7508   -8.1216    0.0000 C   0  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
 10 32  1  0
M  END

><pIC50 value against TTDS00043>
6.2

><pIC50 value against TTDC00082>
7.1

$$$$

          11280715162D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    4.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5958   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292    2.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125    5.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542    3.8958    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542    5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1250   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6542    5.9250    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9958   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6542    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1708    0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4875    3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4958    3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1292    7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8292    5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4667   -4.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0250    5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -6.3833    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5250   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2792    3.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6000    3.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9375   -6.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4083   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042    1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3333   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5917    6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708    9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8833   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5833   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3500   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8750   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5417    9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625    6.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5375    8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3458   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  6     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 13 14  1  1     0  0
 15  8  1  6     0  0
 16 34  1  0     0  0
 17 15  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  6     0  0
 22 18  1  0     0  0
 23  4  1  0     0  0
 24  4  2  0     0  0
 25  2  2  0     0  0
 26  3  2  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 17  2  0     0  0
 31 16  1  0     0  0
 32 20  2  0     0  0
 33 23  1  0     0  0
 34 46  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 31  1  0     0  0
 38 28  1  0     0  0
 39 37  1  0     0  0
 40 18  2  0     0  0
 41 21  1  0     0  0
 42 22  2  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 33  1  0     0  0
 46 52  1  0     0  0
 47 38  1  0     0  0
 48 38  2  0     0  0
 49 39  1  0     0  0
 50 39  2  0     0  0
 51 41  1  0     0  0
 52 51  1  0     0  0
 53 40  1  0     0  0
 54 42  1  0     0  0
 55 50  1  0     0  0
 56 49  2  0     0  0
 57 48  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 56  1  0     0  0
 22  6  1  0     0  0
 53 54  2  0     0  0
 59 57  2  0     0  0
 60 55  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.30980391997149

><pIC50 value against TTDC00082>
6.29242982390206

$$$$

          11280715182D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    8.7542   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0375   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0125   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.6375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8542   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6417   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -5.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3792   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2167   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6625   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
  4 11  1  1     0  0
 12 22  1  0     0  0
 13 35  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
 19  3  1  0     0  0
 14 20  1  1     0  0
 21 11  1  0     0  0
 22  7  1  0     0  0
 23 16  1  0     0  0
 24 19  2  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29 13  2  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 21  2  0     0  0
 33 23  1  0     0  0
 34 17  1  0     0  0
 35 50  1  0     0  0
 36 34  1  0     0  0
 37 15  1  0     0  0
 38 21  1  0     0  0
 39 26  1  0     0  0
 40  2  1  0     0  0
 41 19  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 33  1  0     0  0
 46 36  1  0     0  0
 47 36  1  0     0  0
 48 36  1  0     0  0
 49 33  2  0     0  0
 50 54  1  0     0  0
 51 39  1  0     0  0
 52 39  2  0     0  0
 53 43  1  0     0  0
 54 53  1  0     0  0
 55 41  2  0     0  0
 56 42  1  0     0  0
 57 55  1  0     0  0
 58 56  2  0     0  0
 59 52  1  0     0  0
 60 51  2  0     0  0
 61 59  2  0     0  0
 60 61  1  0     0  0
 24  9  1  0     0  0
 44 57  2  0     0  0
 49 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2839966563652

><pIC50 value against TTDC00082>
8.85387196432176

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.4292   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -5.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4250   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8542   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.6292    0.0000 I   0  0  0  0  0  0           0  0  0
    1.8542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20 17  1  0     0  0
 21  7  2  0     0  0
 22  9  2  0     0  0
 23 11  2  0     0  0
 24 23  1  0     0  0
 25 13  2  0     0  0
 26 24  2  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 27  2  0     0  0
 30 28  2  0     0  0
  4  7  1  0     0  0
 25 30  1  0     0  0
 29 21  1  0     0  0
 26 17  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.4089353929735

><pIC50 value against TTDC00082>
5.76955107862173

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    2.3792   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -5.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -5.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6625   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2292   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
  2 10  1  6     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  1  0     0  0
 14 21  1  0     0  0
 15  4  2  0     0  0
 16 10  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 24  9  1  0     0  0
 25 23  1  0     0  0
 26 27  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
 22 14  1  0     0  0
 30 25  2  0     0  0
 35 38  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.92081875395237

><pIC50 value against TTDC00082>
6.53760200210104

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.9625   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5542   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -3.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5417   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.4917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.1167   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18  5  1  0     0  0
 19 11  2  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22  7  2  0     0  0
 23  8  2  0     0  0
 24 13  1  0     0  0
 25 15  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 29  2  0     0  0
 29 23  1  0     0  0
 30 25  2  0     0  0
 31 24  2  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
  5  2  2  0     0  0
 22 28  1  0     0  0
 34 33  2  0     0  0
 13 15  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.18708664335714

><pIC50 value against TTDC00082>
5.22184874961636

$$$$

          11280715292D 1   1.00000     0.00000     0

 48 51  0     0  0            999 V2000
    5.7292   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2375   -2.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7625   -4.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
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    5.8792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.7042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  1  0     0  0
 19  4  1  0     0  0
 20 15  1  0     0  0
 21 19  2  0     0  0
 22  8  1  0     0  0
 23  2  2  0     0  0
 24  3  2  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 16  1  0     0  0
 28 18  2  0     0  0
 29 20  2  0     0  0
 30 22  1  0     0  0
 31 18  1  0     0  0
 32  1  1  0     0  0
 33 20  1  0     0  0
 34 27  1  0     0  0
 35  6  1  0     0  0
 36 32  1  0     0  0
 37 19  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 30  1  0     0  0
 42 34  1  0     0  0
 43 34  2  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 43  1  0     0  0
 47 42  2  0     0  0
 48 46  2  0     0  0
 36 35  1  0     0  0
 10 21  1  0     0  0
 45 38  2  0     0  0
 48 47  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.1249387366083

><pIC50 value against TTDC00082>
5.67778070526608

$$$$

  SciTegic01161211252D

 82 85  0  0  0  0            999 V2000
    2.3292   -2.1042    0.0000 S   0  0
    7.6042   -8.5292    0.0000 C   0  0
   -0.6833   -6.3042    0.0000 C   0  0
    7.9000   -6.6292    0.0000 C   0  0
    1.4417   -6.8042    0.0000 C   0  0
   -1.3250   -8.3167    0.0000 C   0  0
   10.0292   -7.1292    0.0000 C   0  0
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   11.4667   -7.1792    0.0000 C   0  0  1  0  0  0
    8.6667   -9.3375    0.0000 N   0  0
    0.0125   -6.7500    0.0000 N   0  0
    8.4375   -8.5417    0.0000 C   0  0
    8.6000   -7.0750    0.0000 N   0  0
    2.1750   -6.4167    0.0000 N   0  0
   -1.4208   -6.6625    0.0000 C   0  0
   -2.1458   -6.2792    0.0000 C   0  0
    7.1667   -7.0167    0.0000 C   0  0  1  0  0  0
    0.7417   -6.3625    0.0000 C   0  0  1  0  0  0
   -1.4375   -7.5542    0.0000 N   0  0
    3.6042   -6.4667    0.0000 C   0  0
   12.1917   -6.7917    0.0000 N   0  0
    7.3375   -9.3042    0.0000 C   0  0
    7.1375   -7.8500    0.0000 C   0  0
   11.4292   -8.0042    0.0000 C   0  0
    6.4667   -6.5792    0.0000 N   0  0
   -2.8333   -6.7250    0.0000 C   0  0
   12.8917   -7.2375    0.0000 C   0  0
    5.7417   -6.9667    0.0000 C   0  0
   11.6167   -8.8125    0.0000 C   0  0
    4.3042   -6.9125    0.0000 N   0  0
    9.3292   -6.6875    0.0000 C   0  0  1  0  0  0
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   -0.5458   -8.6000    0.0000 O   0  0
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   13.6250   -6.8500    0.0000 C   0  0
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   15.7417   -5.6292    0.0000 C   0  0
   16.4667   -6.8667    0.0000 C   0  0
   16.4625   -6.0375    0.0000 C   0  0
  2 23  1  0
  3 11  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 31  1  0
  8  7  1  0
  9  8  1  0
 10 12  1  0
 11 18  1  0
 12  2  2  0
 13  4  1  0
 14  5  1  0
 15  3  1  0
 16 15  1  0
 17 25  1  0
 18 44  1  1
 19 15  1  0
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 21  9  1  0
 22  2  1  0
 17 23  1  1
  9 24  1  1
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 29 24  1  0
 30 20  1  0
 31 13  1  0
 32  1  1  0
 33  1  1  0
 34 22  2  0
 35 14  1  0
 36  1  2  0
 37  1  2  0
 38  6  1  0
 39  6  2  0
 40  3  2  0
 41  4  2  0
 42  5  2  0
 43  7  2  0
 44 53  1  0
 45 20  2  0
 46 26  2  0
 47 27  2  0
 48 28  2  0
 49 29  2  0
 50 38  1  0
 51 30  1  0
 52 33  1  0
 53 59  2  0
 54 27  1  0
 55 26  1  0
 56 29  1  0
 57 54  1  0
 58 60  2  0
 59 61  1  0
 60 52  1  0
 61 52  2  0
 62 57  1  0
 63 22  1  0
 31 64  1  1
 35 65  1  6
 66 34  1  0
 67 50  1  0
 68 50  1  0
 69 50  1  0
 70 62  2  0
 71 62  1  0
 72 64  1  0
 73 65  1  0
 74 72  1  0
 75 73  1  0
 76 63  2  0
 77 75  1  0
 78 74  1  0
 79 76  1  0
 80 71  2  0
 81 70  1  0
 82 80  1  0
 53 58  1  0
 34 10  1  0
 66 79  2  0
 81 82  2  0
M  END

><pIC50 value against TTDS00043>
7.39794000867204

><pIC50 value against TTDC00082>
7.39794000867204

$$$$

          11280715512D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
    8.2006  -14.7155    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9095  -14.2865    0.0000 C   0  0  2  0  0  0           0  0  0
    9.6537  -15.5090    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6340  -14.6813    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8898  -13.4589    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5945  -13.0300    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5748  -12.2023    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3190  -13.4247    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3387  -14.2525    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0674  -14.6470    0.0000 C   0  0  2  0  0  0           0  0  0
   11.7524  -13.3905    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7721  -14.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0871  -15.4748    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8313  -16.6972    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8116  -15.8695    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5163  -15.4406    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2409  -15.8354    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2606  -16.6630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5558  -17.0919    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4966  -14.6129    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.3582  -18.0555    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3584  -17.2310    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0672  -18.0547    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3549  -18.4674    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7820  -18.4708    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.7869  -16.8169    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.4299  -12.8935    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4112  -12.0691    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6868  -11.6734    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9813  -12.0985    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000  -12.9228    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7848  -14.7525    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  9  1  0     0  0
 12 20  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  6  1  0     0  0
 23 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 21 28  2  0     0  0
 21  1  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 12 11  2  0     0  0
 10 13  1  6     0  0
 32 41  1  0     0  0
 44 46  1  0     0  0
 49 50  1  0     0  0
 53 22  1  0     0  0
 29 30  1  0     0  0
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 32 31  2  0     0  0
 30 33  1  6     0  0
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 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 38 40  1  0     0  0
 41 42  1  0     0  0
 42 44  1  0     0  0
 44 43  2  0     0  0
 42 45  1  6     0  0
 46 47  1  0     0  0
 47 49  1  0     0  0
 49 48  2  0     0  0
 50 51  1  0     0  0
 51 53  1  0     0  0
 53 52  2  0     0  0
 51 54  1  1     0  0
 54 56  1  0     0  0
 55 56  2  0     0  0
 56 58  1  0     0  0
 57 55  1  0     0  0
 59 57  1  0     0  0
 58 59  2  0     0  0
 59 60  1  0     0  0
 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
 13 15  1  0     0  0
 22 64  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.79588001734407

><pIC50 value against TTDC00082>
5.29242982390206

$$$$

          11280716002D 1   1.00000     0.00000     0

 71 73  0     1  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625  -11.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6083   -8.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375    7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0833   -9.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667  -13.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875  -10.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1333   -5.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125    5.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6208  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6917    3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417  -14.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5125  -14.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1458   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6958    2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -6.9000    0.0000 C   0  0  1  0  0  0           0  0  0
   12.8958   13.7375    0.0000 O   0  5  0  0  0  0           0  0  0
   10.2500   14.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    4.7083    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7333    8.3792    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5208   14.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0958   12.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375  -12.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4333   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5625    7.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0458  -15.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875  -15.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2583    9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0292   -8.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1958   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1708    0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3083  -13.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   13.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   10.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9083    8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9458   -7.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5208  -17.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   10.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7833   12.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7833   13.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7208   11.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6875   -2.4125    0.0000 Na  0  3  0  0  0  0           0  0  0
   -1.0042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -7.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7458    5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042    1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917  -17.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250  -18.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0708   -6.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -6.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -5.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    7.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042  -19.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -18.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750  -19.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 20  1  0     0  0
  3 10  1  0     0  0
  4 15  1  0     0  0
  5 25  1  0     0  0
  6 30  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  6     0  0
 11  2  2  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 21  1  6     0  0
 16 29  1  0     0  0
 17  9  1  6     0  0
 18 17  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 43  1  0     0  0
 24 16  1  0     0  0
 25 12  1  1     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28 19  1  0     0  0
 29 13  1  0     0  0
 30 40  1  0     0  0
 31  1  2  0     0  0
 32  1  2  0     0  0
 33  3  2  0     0  0
 34  4  2  0     0  0
 35  5  2  0     0  0
 36  6  2  0     0  0
 37 17  1  0     0  0
 38 16  2  0     0  0
 39 18  2  0     0  0
 40 46  1  0     0  0
 41 22  2  0     0  0
 42 23  2  0     0  0
 43 24  1  0     0  0
 44 18  1  0     0  0
 45 27  1  0     0  0
 46 50  1  0     0  0
 30 47  1  6     0  0
 48 22  1  0     0  0
 49 37  1  0     0  0
 50 53  2  0     0  0
 51 52  1  0     0  0
 52 45  2  0     0  0
 53 45  1  0     0  0
 55 19  2  0     0  0
 56 25  1  0     0  0
 29 57  1  6     0  0
 58 28  2  0     0  0
 59 49  1  0     0  0
 60 49  2  0     0  0
 61 56  1  0     0  0
 62 57  1  0     0  0
 63 61  1  0     0  0
 64 62  1  0     0  0
 65 55  1  0     0  0
 66 63  1  0     0  0
 67 64  1  0     0  0
 68 58  1  0     0  0
 69 60  1  0     0  0
 70 59  2  0     0  0
 71 70  1  0     0  0
 51 46  2  0     0  0
 28  7  1  0     0  0
 65 68  2  0     0  0
 71 69  2  0     0  0
M  CHG  2  26  -1  54   1
M  END

><pIC50 value against TTDS00043>
10.2218487496164

><pIC50 value against TTDC00082>
7.20760831050175

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.9292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -2.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9250   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.8250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2750   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -3.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9375   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15 19  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 11  1  0     0  0
 20 10  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23  7  2  0     0  0
 24 12  2  0     0  0
 25  9  2  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
 28 17  2  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 29  2  0     0  0
 32 30  2  0     0  0
  5  4  1  0     0  0
 32 28  1  0     0  0
 31 25  1  0     0  0
 27 16  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.48148606012211

><pIC50 value against TTDC00082>
5.48148606012211

$$$$

          11280715022D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
   -0.2458   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8292   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
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  6 25  1  0     0  0
 49 61  2  0     0  0
 63 64  2  0     0  0
 26 40  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
7.42021640338319

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
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 10  1  2  0     0  0
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 61 59  2  0     0  0
  6 21  1  0     0  0
 46 58  2  0     0  0
 60 61  1  0     0  0
 38 51  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
6.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
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 42 39  2  0     0  0
 60 58  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.92081875395237

><pIC50 value against TTDC00082>
7.27572413039921

$$$$

          11280714542D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -6.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
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    3.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -7.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -7.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542  -10.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9 15  1  0     0  0
  2 10  1  6     0  0
 11 13  1  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 36  1  0     0  0
 22 18  2  0     0  0
 23 21  1  0     0  0
 24  1  2  0     0  0
 25  9  1  0     0  0
 26 23  2  0     0  0
 27  4  2  0     0  0
  7 28  1  1     0  0
 29  9  2  0     0  0
 30  8  2  0     0  0
 31 16  2  0     0  0
 32 20  2  0     0  0
 33 21  2  0     0  0
 34 25  1  0     0  0
 35 16  1  0     0  0
 36 54  1  0     0  0
 37 26  1  0     0  0
 38 45  1  0     0  0
 39 20  1  0     0  0
 40 28  1  0     0  0
 41  3  1  0     0  0
 42  5  1  0     0  0
 43 37  2  0     0  0
 44 37  1  0     0  0
 45 44  2  0     0  0
 46 43  1  0     0  0
 47 38  1  0     0  0
 17 48  1  1     0  0
 49 18  1  0     0  0
 50 22  1  0     0  0
 51 34  1  0     0  0
 52 34  1  0     0  0
 53 34  1  0     0  0
 54 58  1  0     0  0
 55 40  1  0     0  0
 56 40  2  0     0  0
 57 48  1  0     0  0
 58 57  1  0     0  0
 59 49  2  0     0  0
 60 59  1  0     0  0
 61 56  1  0     0  0
 62 55  2  0     0  0
 63 61  2  0     0  0
 62 63  1  0     0  0
 22 11  1  0     0  0
 50 60  2  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.04575749056067

><pIC50 value against TTDC00082>
8.04575749056067

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    6.4625   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7042   -4.6625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -8.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9500   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7500   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
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    3.3125   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.8792   -7.5292    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.9542   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.8000    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5542   -3.6917    0.0000 H   0  0  0  0  0  0           0  0  0
    4.0125   -5.4250    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8417   -5.4250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5 13  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  4  2  0     0  0
 23  3  2  0     0  0
 24 16  1  0     0  0
 25 14  1  0     0  0
 26  2  1  0     0  0
 27 12  2  0     0  0
 28 17  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 31  2  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 16 36  1  6     0  0
  6 37  1  1     0  0
  7 38  1  6     0  0
 15 39  1  1     0  0
  8 17  1  0     0  0
 28 32  1  0     0  0
 15 21  1  0     0  0
 16 18  1  0     0  0
 35 34  2  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.39040559077478

><pIC50 value against TTDC00082>
5.21595358419189

$$$$

          11280715172D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
    9.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.3875   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.0125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2292   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2292   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0125   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1542   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8792   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7542   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8042   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0375   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.2292  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5167   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.7000   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5292  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7292   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
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  8  9  1  0     0  0
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 11  3  2  0     0  0
  4 12  1  1     0  0
 13 22  1  0     0  0
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 18 14  1  0     0  0
 19  3  1  0     0  0
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 21 12  1  0     0  0
 22  8  1  0     0  0
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 25  1  2  0     0  0
 26  7  1  0     0  0
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 28  7  2  0     0  0
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 30  8  2  0     0  0
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 40  2  1  0     0  0
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 49 38  1  0     0  0
 50 39  2  0     0  0
 51 39  1  0     0  0
 52 43  1  0     0  0
 53 52  1  0     0  0
 54 41  2  0     0  0
 55 42  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 49  2  0     0  0
 59 50  1  0     0  0
 60 51  2  0     0  0
 61 48  1  0     0  0
 62 58  1  0     0  0
 63 60  1  0     0  0
 62 61  2  0     0  0
 24 10  1  0     0  0
 44 56  2  0     0  0
 59 63  2  0     0  0
 46 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.18708664335715

><pIC50 value against TTDC00082>
8.38721614328026

$$$$

          11280715582D 1   1.00000     0.00000     0

 82 85  0     1  0            999 V2000
    2.4417   -5.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   11.0417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -1.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -1.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4875   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9667   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.6458   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.4917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.4625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.7542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.2542   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.4542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
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  4 25  1  0     0  0
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  8 20  1  0     0  0
  9 21  1  0     0  0
 10 32  1  0     0  0
 11 10  1  0     0  0
 12 14  1  0     0  0
 13 21  1  0     0  0
 14  4  2  0     0  0
  5 15  1  1     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  6  1  0     0  0
 18 19  1  1     0  0
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 21 45  1  6     0  0
 22  7  1  0     0  0
 23 36  1  0     0  0
 24  4  1  0     0  0
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 28 15  1  0     0  0
 29 19  1  0     0  0
 30 53  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33  1  1  0     0  0
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 35 26  1  0     0  0
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 37  1  2  0     0  0
 38  1  2  0     0  0
 39  2  2  0     0  0
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 41  6  2  0     0  0
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 48  1  1  0     0  0
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 57 28  1  0     0  0
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 59 40  1  0     0  0
 60  3  1  0     0  0
 61 63  2  0     0  0
 62 64  1  0     0  0
 63 55  1  0     0  0
 64 55  2  0     0  0
 65 24  1  0     0  0
 66 35  1  0     0  0
 32 67  1  6     0  0
 36 68  1  1     0  0
 69 34  1  0     0  0
 70 59  1  0     0  0
 71 59  2  0     0  0
 72 67  1  0     0  0
 73 68  1  0     0  0
 74 73  1  0     0  0
 75 72  1  0     0  0
 76 65  2  0     0  0
 77 74  1  0     0  0
 78 75  1  0     0  0
 79 76  1  0     0  0
 80 71  1  0     0  0
 81 70  2  0     0  0
 82 80  2  0     0  0
 56 61  1  0     0  0
 34 12  1  0     0  0
 69 79  2  0     0  0
 81 82  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.39794000867204

><pIC50 value against TTDC00082>
8.52287874528034

$$$$

          11280715022D 1   1.00000     0.00000     0

 65 68  0     1  0            999 V2000
    7.1917   -3.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5792    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667    0.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1167    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5417    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2542    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.6542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5083    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1292    1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0208    0.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7792    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.0167    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 10  1  0     0  0
  4 12  1  0     0  0
  5 15  1  0     0  0
  6 22  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12 22  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  2  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21  1  1  0     0  0
 22 49  1  6     0  0
 23 25  1  0     0  0
 24 18  2  0     0  0
 25 29  2  0     0  0
 26  1  2  0     0  0
 27  1  2  0     0  0
 28  5  1  0     0  0
 29 43  1  0     0  0
 30  5  2  0     0  0
 31  3  2  0     0  0
 32  4  2  0     0  0
 33  6  2  0     0  0
 34 16  1  0     0  0
 35 17  2  0     0  0
 36  1  1  0     0  0
 37 20  2  0     0  0
 38 23  2  0     0  0
 39 21  1  0     0  0
 40 28  1  0     0  0
 41 17  1  0     0  0
 42 23  1  0     0  0
 43 44  1  0     0  0
 44 39  2  0     0  0
 45 20  1  0     0  0
 46 34  1  0     0  0
 47 18  1  0     0  0
 48 50  2  0     0  0
 49 59  1  0     0  0
 50 39  1  0     0  0
 51 24  1  0     0  0
 52 40  1  0     0  0
 53 40  1  0     0  0
 54 40  1  0     0  0
 55 48  1  0     0  0
 56 42  1  0     0  0
 57 46  1  0     0  0
 58 46  2  0     0  0
 59 60  1  0     0  0
 60 56  1  0     0  0
 61 47  2  0     0  0
 62 61  1  0     0  0
 63 58  1  0     0  0
 64 57  2  0     0  0
 65 63  2  0     0  0
 43 55  2  0     0  0
  7 24  1  0     0  0
 51 62  2  0     0  0
 64 65  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.62342304294349

><pIC50 value against TTDC00082>
7.4089353929735

$$$$

          11280715022D 1   1.00000     0.00000     0

 65 68  0     1  0            999 V2000
    5.1042   -3.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0875    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    2.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667    1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7250    1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792    1.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0500    1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.7625    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    1.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.8042   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0875    0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125    1.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2875    1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.1375   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.5250    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 10  1  0     0  0
  4 12  1  0     0  0
  5 15  1  0     0  0
  6 21  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12 21  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  2  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 51  1  6     0  0
 22 25  1  0     0  0
 23  1  1  0     0  0
 24 18  2  0     0  0
 25 29  2  0     0  0
 26  1  2  0     0  0
 27  1  2  0     0  0
 28  5  1  0     0  0
 29 42  1  0     0  0
 30  5  2  0     0  0
 31  3  2  0     0  0
 32  4  2  0     0  0
 33  6  2  0     0  0
 34 16  1  0     0  0
 35 17  2  0     0  0
 36  1  1  0     0  0
 37 20  2  0     0  0
 38 22  2  0     0  0
 39 28  1  0     0  0
 40 17  1  0     0  0
 41 22  1  0     0  0
 42 47  1  0     0  0
 43 23  1  0     0  0
 44 20  1  0     0  0
 45 34  1  0     0  0
 46 48  1  0     0  0
 47 49  2  0     0  0
 48 43  2  0     0  0
 49 43  1  0     0  0
 50 18  1  0     0  0
 51 59  1  0     0  0
 52 24  1  0     0  0
 53 39  1  0     0  0
 54 39  1  0     0  0
 55 39  1  0     0  0
 56 41  1  0     0  0
 57 45  1  0     0  0
 58 45  2  0     0  0
 59 60  1  0     0  0
 60 56  1  0     0  0
 61 50  2  0     0  0
 62 61  1  0     0  0
 63 58  1  0     0  0
 64 57  2  0     0  0
 65 63  2  0     0  0
 42 46  2  0     0  0
  7 24  1  0     0  0
 52 62  2  0     0  0
 64 65  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.32790214206428

><pIC50 value against TTDC00082>
7.88605664769316

$$$$

          11280715292D 1   1.00000     0.00000     0

 51 54  0     1  0            999 V2000
    5.7292   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7625   -4.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6042   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  4  3  1  1     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  3  1  0     0  0
  9 14  1  0     0  0
 10 13  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 20  2  0     0  0
 23  3  2  0     0  0
 24  9  1  0     0  0
 25  2  2  0     0  0
 26  9  2  0     0  0
 27  7  2  0     0  0
 28  4  1  0     0  0
 29 17  1  0     0  0
 30 19  2  0     0  0
 31 16  1  0     0  0
 32 21  2  0     0  0
 33 24  1  0     0  0
 34 19  1  0     0  0
 35 21  1  0     0  0
 36 29  1  0     0  0
 37 20  1  0     0  0
 38 22  1  0     0  0
 28 39  1  1     0  0
 40 33  1  0     0  0
 41 33  1  0     0  0
 42 33  1  0     0  0
 43 36  2  0     0  0
 44 36  1  0     0  0
 45 39  1  0     0  0
 46 37  2  0     0  0
 47 45  1  0     0  0
 48 46  1  0     0  0
 49 44  2  0     0  0
 50 43  1  0     0  0
 51 49  1  0     0  0
 31 28  1  0     0  0
 10 22  1  0     0  0
 48 38  2  0     0  0
 50 51  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.72124639904717

><pIC50 value against TTDC00082>
5.56863623584101

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.7667   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9417   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042    0.0333    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5625   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
  3 14  1  1     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17 10  2  0     0  0
 18 12  1  0     0  0
  8 19  1  1     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 29  1  0     0  0
 29 18  2  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 19  2  0     0  0
 34 19  1  0     0  0
 35 28  2  0     0  0
 36 26  1  0     0  0
 37 27  1  0     0  0
 38 33  1  0     0  0
 39 34  2  0     0  0
 40 39  1  0     0  0
  8 11  1  0     0  0
 25 26  2  0     0  0
 38 40  2  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.2518119729938

><pIC50 value against TTDC00082>
6.01322826573375

$$$$

          11280715142D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    0.0917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -5.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -1.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.3292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9958   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5083   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.5583   -1.3292    0.0000 C   0  0  3  0  0  0           0  0  0
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    2.1792   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3 10  1  0     0  0
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  7 11  1  0     0  0
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  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 20  1  0     0  0
 15 14  1  0     0  0
 16 39  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 41  1  0     0  0
 24 19  2  0     0  0
 25 16  1  0     0  0
 26  5  1  0     0  0
 27  5  2  0     0  0
 28  4  2  0     0  0
 29  3  2  0     0  0
 30  6  2  0     0  0
 31 17  1  0     0  0
 32 16  2  0     0  0
 33 18  2  0     0  0
 34 21  2  0     0  0
 35 26  1  0     0  0
 36  2  1  0     0  0
 37  2  1  0     0  0
 38  2  1  0     0  0
 39 54  1  0     0  0
 40 45  1  0     0  0
 41 46  2  0     0  0
 42 18  1  0     0  0
 43 25  1  0     0  0
 44 21  1  0     0  0
 45 43  2  0     0  0
 46 43  1  0     0  0
 47 31  1  0     0  0
 48 19  1  0     0  0
 22 49  1  6     0  0
 50 24  1  0     0  0
 51 35  1  0     0  0
 52 35  1  0     0  0
 53 35  1  0     0  0
 54 58  1  0     0  0
 55 47  2  0     0  0
 56 47  1  0     0  0
 57 49  1  0     0  0
 58 57  1  0     0  0
 59 48  2  0     0  0
 60 59  1  0     0  0
 61 56  2  0     0  0
 62 55  1  0     0  0
 63 61  1  0     0  0
  7 24  1  0     0  0
 60 50  2  0     0  0
 23 40  2  0     0  0
 63 62  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.07058107428571

><pIC50 value against TTDC00082>
6.76955107862173

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   -1.3700  -26.0805    0.0000 O   0  0
   -0.9536  -25.3684    0.0000 S   0  0
   -1.7785  -25.3638    0.0000 O   0  0
   -5.2317  -22.0745    0.0000 C   0  0
   -5.2328  -22.9013    0.0000 C   0  0
   -4.5184  -23.3140    0.0000 C   0  0
   -3.8025  -22.9009    0.0000 C   0  0
   -3.8053  -22.0708    0.0000 C   0  0
   -4.5202  -21.6620    0.0000 C   0  0
   -3.0877  -23.3120    0.0000 C   0  0  2  0  0  0
   -2.3743  -22.8986    0.0000 C   0  0  1  0  0  0
   -1.6596  -23.3098    0.0000 N   0  0
   -0.9462  -22.8964    0.0000 C   0  0
   -0.2316  -23.3075    0.0000 C   0  0
   -0.9475  -22.0719    0.0000 O   0  0
   -0.2347  -24.1327    0.0000 C   0  0
    0.4792  -24.5438    0.0000 C   0  0
    1.1936  -24.1303    0.0000 C   0  0
    1.1896  -23.3016    0.0000 C   0  0
    0.4752  -22.8942    0.0000 C   0  0
   -0.9492  -24.5441    0.0000 N   0  0
   -5.9458  -21.6624    0.0000 Cl  0  0
   -3.0865  -24.1365    0.0000 C   0  0
    1.9088  -24.5406    0.0000 Cl  0  0
   -0.2369  -25.7817    0.0000 C   0  0
    1.1870  -26.6081    0.0000 C   0  0
    1.1855  -25.7792    0.0000 C   0  0
    0.4722  -25.3699    0.0000 C   0  0
    0.4714  -27.0194    0.0000 C   0  0
   -0.2455  -26.6052    0.0000 C   0  0
   -2.3750  -22.0711    0.0000 C   0  0
   -1.6616  -21.6577    0.0000 O   0  0
   -3.0897  -21.6600    0.0000 O   0  0
   -4.5227  -20.8370    0.0000 Cl  0  0
   -0.8611  -27.1589    0.0000 N   0  0
    0.2989  -27.8292    0.0000 N   0  0
   -0.5246  -27.9156    0.0000 S   0  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 10 11  1  0
  4 22  1  0
 10 23  1  6
 11 12  1  0
 18 24  1  0
 21  2  1  0
  6  7  2  0
  2 25  1  0
 25 30  1  0
 12 13  1  0
 29 26  1  0
  2  1  2  0
 26 27  2  0
 13 14  1  0
 27 28  1  0
 28 25  2  0
 29 30  1  0
  7  8  1  0
 13 15  2  0
  4  5  2  0
 14 16  2  0
  8  9  2  0
 30 35  2  0
 35 37  1  0
 37 36  1  0
 36 29  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 31 32  1  0
 31 33  2  0
 11 31  1  6
  9 34  1  0
M  END

><pIC50 value against TTDS00043>
5.8

><pIC50 value against TTDC00082>
6.7

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    2.0167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -1.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9917   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1375   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0458   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -0.8292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 18  1  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 11  2  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20  9  2  0     0  0
 21 10  2  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 22  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
  8 34  1  1     0  0
  9 10  1  0     0  0
 26 27  2  0     0  0
 33 29  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.38721614328026

><pIC50 value against TTDC00082>
5.46852108295775

$$$$

          11280715522D 1   1.00000     0.00000     0

 64 67  0     1  0            999 V2000
    6.0954  -21.9800    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8044  -21.5511    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5486  -22.7736    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5288  -21.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7846  -20.7234    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4894  -20.2945    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4696  -19.4668    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2138  -20.6892    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2336  -21.5170    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9622  -21.9115    0.0000 C   0  0  2  0  0  0           0  0  0
    9.6472  -20.6550    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6670  -21.4828    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9820  -22.7393    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7262  -23.9617    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7064  -23.1341    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4112  -22.7052    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1357  -23.0999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1554  -23.9276    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4507  -24.3565    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3914  -21.8774    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.6919  -22.8407    0.0000 N   0  0  3  0  0  0           0  0  0
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    5.4377  -24.0580    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8970  -22.8394    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1820  -23.2555    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4635  -22.0166    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4635  -22.8397    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1820  -24.0799    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4634  -25.3201    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4636  -24.4956    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7515  -24.0834    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0381  -25.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7503  -25.7320    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3232  -25.7354    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7480  -23.2561    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.3183  -24.0815    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3183  -23.2569    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0339  -22.0174    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3246  -20.1580    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3060  -19.3336    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5816  -18.9379    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8761  -19.3631    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8948  -20.1873    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6796  -22.0170    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
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 21 28  2  0     0  0
 21  1  1  0     0  0
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  6  8  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 12 11  2  0     0  0
 10 13  1  6     0  0
 32 41  1  0     0  0
 44 46  1  0     0  0
 49 50  1  0     0  0
 53 22  1  0     0  0
 29 30  1  0     0  0
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 30 33  1  6     0  0
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 42 44  1  0     0  0
 44 43  2  0     0  0
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 51 53  1  0     0  0
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 58 59  2  0     0  0
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 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
 13 15  1  0     0  0
 22 64  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.82390874094432

><pIC50 value against TTDC00082>
6.49485002168009

$$$$

          11280715352D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    6.6417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8125   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -2.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.6250    0.0000 C   0  0  1  0  0  0           0  0  0
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    4.8042   -2.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3625   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5625   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9250   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5667    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1542    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9 16  1  0     0  0
  2 10  1  1     0  0
 11 13  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14 36  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18  4  1  0     0  0
 19 14  1  0     0  0
 20  6  1  0     0  0
 15 21  1  1     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25  1  2  0     0  0
 26  9  1  0     0  0
 27  4  2  0     0  0
  7 28  1  6     0  0
 29  9  2  0     0  0
 30  8  2  0     0  0
 31 14  2  0     0  0
 32 17  2  0     0  0
 33 22  2  0     0  0
 34 23  2  0     0  0
 35 26  1  0     0  0
 36 51  1  0     0  0
 37 17  1  0     0  0
 38 22  1  0     0  0
 39 28  1  0     0  0
 40  3  1  0     0  0
 41  5  1  0     0  0
 18 42  1  6     0  0
 43 20  1  0     0  0
 44 23  1  0     0  0
 45 24  1  0     0  0
 46 34  1  0     0  0
 47 35  1  0     0  0
 48 35  1  0     0  0
 49 35  1  0     0  0
 50 34  1  0     0  0
 51 55  1  0     0  0
 52 39  2  0     0  0
 53 39  1  0     0  0
 54 42  1  0     0  0
 55 54  1  0     0  0
 56 43  2  0     0  0
 57 44  2  0     0  0
 58 56  1  0     0  0
 59 57  1  0     0  0
 60 53  2  0     0  0
 61 52  1  0     0  0
 62 60  1  0     0  0
 62 61  2  0     0  0
 24 11  1  0     0  0
 45 58  2  0     0  0
 50 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.36957212497498

><pIC50 value against TTDC00082>
8.27572413039921

$$$$

          11280715592D 1   1.00000     0.00000     0

 78 82  0     1  0            999 V2000
    6.4375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.0625    0.0000 C   0  0  2  0  0  0           0  0  0
   10.1917   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4000   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8542   -3.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5667   -3.0542    0.0000 C   0  0  1  0  0  0           0  0  0
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   -1.7000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.0667    0.0000 C   0  0  2  0  0  0           0  0  0
   11.4500   -3.5542    0.0000 C   0  0  2  0  0  0           0  0  0
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   10.8667   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
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   12.1000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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  5  1  1  0     0  0
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  7 13  1  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12  6  1  0     0  0
 13 21  1  0     0  0
 14  9  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 14 17  1  1     0  0
 18 31  1  0     0  0
 19  7  1  0     0  0
 27 20  1  1     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
  5 23  1  1     0  0
 24  5  1  0     0  0
 25 22  1  0     0  0
 26  4  1  0     0  0
 27  8  1  0     0  0
 28 17  1  0     0  0
 29 20  1  0     0  0
 30 24  1  0     0  0
 31 46  1  0     0  0
 32 26  2  0     0  0
 33  1  2  0     0  0
 34  3  2  0     0  0
 35  6  2  0     0  0
 36  7  2  0     0  0
 37  8  2  0     0  0
 19 38  1  6     0  0
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 42 25  2  0     0  0
 43 29  2  0     0  0
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 45 30  2  0     0  0
 46 30  1  0     0  0
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 51 28  1  0     0  0
 52 29  1  0     0  0
 53 40  1  0     0  0
 54 39  1  0     0  0
 55  2  1  0     0  0
 56 48  2  0     0  0
 57 48  1  0     0  0
 58 56  1  0     0  0
 59 57  2  0     0  0
 60 50  1  0     0  0
 16 61  1  6     0  0
 62 26  1  0     0  0
 63 32  1  0     0  0
 64 54  1  0     0  0
 65 53  1  0     0  0
 66 54  2  0     0  0
 67 53  2  0     0  0
 68 61  1  0     0  0
 69 68  1  0     0  0
 70 62  2  0     0  0
 71 69  1  0     0  0
 72 70  1  0     0  0
 73 67  1  0     0  0
 74 65  2  0     0  0
 75 64  2  0     0  0
 76 66  1  0     0  0
 77 76  2  0     0  0
 78 73  2  0     0  0
 32 10  1  0     0  0
 63 72  2  0     0  0
 74 78  1  0     0  0
 75 77  1  0     0  0
 50 58  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.67778070526608

><pIC50 value against TTDC00082>
5.47755576649368

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -0.4056   -1.1458    0.0000 C   0  0
   -0.4068   -1.9732    0.0000 C   0  0
    0.3081   -2.3860    0.0000 C   0  0
    1.0245   -1.9727    0.0000 C   0  0
    1.0216   -1.1422    0.0000 C   0  0
    0.3063   -0.7330    0.0000 C   0  0
    1.7396   -2.3841    0.0000 C   0  0
    2.4534   -1.9704    0.0000 C   0  0  2  0  0  0
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    2.4521   -1.1454    0.0000 C   0  0
    3.8824   -1.9682    0.0000 C   0  0
    4.5975   -2.3796    0.0000 C   0  0
    3.8811   -1.1432    0.0000 O   0  0
    4.5944   -3.2052    0.0000 C   0  0
    5.3086   -3.6165    0.0000 C   0  0
    6.0234   -3.2029    0.0000 C   0  0
    6.0195   -2.3736    0.0000 C   0  0
    5.3046   -1.9660    0.0000 C   0  0
    3.1666   -0.7288    0.0000 O   0  0
    1.7377   -0.7310    0.0000 O   0  0
    3.8793   -3.6168    0.0000 N   0  0
    3.8782   -4.4418    0.0000 S   0  0
    3.1632   -4.8533    0.0000 C   0  0
    2.4530   -4.4380    0.0000 C   0  0
    1.7385   -4.8489    0.0000 C   0  0
    1.7369   -5.6747    0.0000 C   0  0
    3.1674   -5.6748    0.0000 C   0  0
    2.4578   -6.0876    0.0000 C   0  0
    2.6310   -6.8901    0.0000 N   0  0
    3.4478   -6.9733    0.0000 S   0  0
    3.7793   -6.2222    0.0000 N   0  0
    4.5875   -4.0250    0.0000 O   0  0
    4.0875   -5.2375    0.0000 O   0  0
   -1.1202   -0.7335    0.0000 Cl  0  0
    0.3038    0.0920    0.0000 Cl  0  0
    6.7390   -3.6134    0.0000 Cl  0  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 14 15  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
  3  4  2  0
 22 32  2  0
 15 16  2  0
 22 33  2  0
  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
M  END

><pIC50 value against TTDS00043>
7.8

><pIC50 value against TTDC00082>
6.6

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.8917   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1875   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8542   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5125   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -6.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.4250   -5.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0750   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 11  1  0     0  0
 16  3  2  0     0  0
 17  7  2  0     0  0
  6 18  1  1     0  0
 19 13  1  0     0  0
 20 11  2  0     0  0
 21 19  2  0     0  0
 22 15  1  0     0  0
 23 12  2  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 28 29  2  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 18  2  0     0  0
 34 18  1  0     0  0
 35 28  1  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
  8  6  1  0     0  0
 24 14  2  0     0  0
 38 37  2  0     0  0
 35 25  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.17392519729917

><pIC50 value against TTDC00082>
6.49485002168009

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   17.8375   -9.1708    0.0000 O   0  0
   17.0125   -9.1708    0.0000 S   0  0
   17.4250   -9.8853    0.0000 O   0  0
   12.7319   -5.8750    0.0000 C   0  0
   12.7307   -6.7023    0.0000 C   0  0
   13.4456   -7.1152    0.0000 C   0  0
   14.1620   -6.7019    0.0000 C   0  0
   14.1591   -5.8713    0.0000 C   0  0
   13.4438   -5.4622    0.0000 C   0  0
   14.8771   -7.1132    0.0000 C   0  0
   15.5909   -6.6996    0.0000 C   0  0  1  0  0  0
   16.3061   -7.1110    0.0000 N   0  0
   17.0199   -6.6974    0.0000 C   0  0
   17.7350   -7.1087    0.0000 C   0  0
   17.0186   -5.8724    0.0000 O   0  0
   17.7319   -7.9344    0.0000 C   0  0
   18.4461   -8.3457    0.0000 C   0  0
   19.1609   -7.9320    0.0000 C   0  0
   19.1570   -7.1028    0.0000 C   0  0
   18.4421   -6.6952    0.0000 C   0  0
   17.0168   -8.3460    0.0000 N   0  0
   16.3007   -9.5825    0.0000 C   0  0
   15.5905   -9.1672    0.0000 C   0  0
   14.8760   -9.5780    0.0000 C   0  0
   14.8744  -10.4039    0.0000 C   0  0
   16.3049  -10.4040    0.0000 C   0  0
   15.5953  -10.8167    0.0000 C   0  0
   15.7685  -11.6193    0.0000 N   0  0
   16.5853  -11.7025    0.0000 S   0  0
   16.9168  -10.9514    0.0000 N   0  0
   19.8766   -8.3425    0.0000 Cl  0  0
   15.5896   -5.8746    0.0000 C   0  0
   16.3041   -5.4579    0.0000 O   0  0
   14.8752   -5.4602    0.0000 O   0  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
 11 32  1  6
  8  9  2  0
 16 17  1  0
 32 33  1  0
 32 34  2  0
M  END

><pIC50 value against TTDS00043>
6.8

><pIC50 value against TTDC00082>
5.5

$$$$

          11280714472D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    0.9250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -1.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3375    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167    1.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -4.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0000   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8750   -4.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2125   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
 14 20  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 30 16  1  0     0  0
 31 12  2  0     0  0
 32 18  2  0     0  0
 33 21  2  0     0  0
 34 23  1  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 19  1  0     0  0
 41 23  2  0     0  0
 22 42  1  6     0  0
 43 24  1  0     0  0
 44 34  1  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 34  2  0     0  0
 49 53  1  0     0  0
 50 39  2  0     0  0
 51 39  1  0     0  0
 52 42  1  0     0  0
 53 52  1  0     0  0
 54 40  2  0     0  0
 55 41  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 51  2  0     0  0
 59 50  1  0     0  0
 60 58  1  0     0  0
  6 24  1  0     0  0
 43 56  2  0     0  0
 48 57  1  0     0  0
 59 60  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.85387196432176

><pIC50 value against TTDC00082>
8.42021640338319

$$$$

          11280715022D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
   -0.1375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5000   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6875   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3792   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -8.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2875   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3 12  1  0     0  0
  4 17  1  0     0  0
  5 18  1  0     0  0
  6 25  1  0     0  0
  7  8  1  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 12 15  1  1     0  0
 16 40  1  0     0  0
 17 23  1  1     0  0
 18 17  1  0     0  0
 19 27  2  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26 22  2  0     0  0
 27  2  1  0     0  0
 28 19  1  0     0  0
 29  5  1  0     0  0
 30  7  2  0     0  0
 31  5  2  0     0  0
 32  4  2  0     0  0
 33  3  2  0     0  0
 34  6  2  0     0  0
 20 35  1  6     0  0
 36 16  2  0     0  0
 37 21  2  0     0  0
 38 24  2  0     0  0
 39 29  1  0     0  0
 40 54  1  0     0  0
 41 21  1  0     0  0
 42 24  1  0     0  0
 43 35  1  0     0  0
 44 30  1  0     0  0
 45 22  1  0     0  0
 46 48  1  0     0  0
 47 30  1  0     0  0
 48 28  2  0     0  0
 25 49  1  6     0  0
 50 26  1  0     0  0
 51 39  1  0     0  0
 52 39  1  0     0  0
 53 39  1  0     0  0
 54 58  1  0     0  0
 55 43  1  0     0  0
 56 43  2  0     0  0
 57 49  1  0     0  0
 58 57  1  0     0  0
 59 45  2  0     0  0
 60 59  1  0     0  0
 61 56  1  0     0  0
 62 55  2  0     0  0
 63 61  2  0     0  0
  9 26  1  0     0  0
 50 60  2  0     0  0
 28  7  1  0     0  0
 47 46  2  0     0  0
 62 63  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.17392519729917

><pIC50 value against TTDC00082>
8.11350927482752

$$$$

          11280714442D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    4.3667   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -3.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -5.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1792   -2.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6500   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  1     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 17  1  0     0  0
 10 16  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 10  6  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2518119729938

><pIC50 value against TTDC00082>
7.18045606445813

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    9.1500   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -8.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3375   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -6.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3917   -6.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -6.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    9.1542  -10.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3917   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1375   -6.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4375   -5.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3667  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5667   -9.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6292   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -9.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0375   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8625   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2792   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.6125    0.0000 H   0  0  0  0  0  0           0  0  0
    7.2417   -5.5042    0.0000 H   0  0  0  0  0  0           0  0  0
    6.7000   -7.2375    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5292   -7.2375    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 10  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
 15 21  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22  3  2  0     0  0
 23  8  2  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  2  1  0     0  0
 27 25  1  0     0  0
 28 12  2  0     0  0
 29 17  2  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 32  2  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 16 37  1  6     0  0
  6 38  1  1     0  0
  5 39  1  6     0  0
 15 40  1  1     0  0
  7 17  1  0     0  0
 29 33  1  0     0  0
 16 20  1  0     0  0
 19 15  1  0     0  0
 36 35  2  0     0  0
 24 16  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.63638802010786

><pIC50 value against TTDC00082>
5.38753403604686

$$$$

  SciTegic01161211232D

 77 80  0  0  0  0            999 V2000
    2.2875   -2.1042    0.0000 S   0  0
    7.5667   -8.5292    0.0000 C   0  0
   12.1542   -6.7917    0.0000 C   0  0
    7.8542   -6.6292    0.0000 C   0  0
    1.4042   -6.8042    0.0000 C   0  0
   -0.7250   -6.3042    0.0000 C   0  0
    9.9917   -7.1292    0.0000 C   0  0
    8.6292   -9.3375    0.0000 N   0  0
   10.7250   -6.7417    0.0000 N   0  0
   12.8542   -7.2375    0.0000 N   0  0
   11.4250   -7.1792    0.0000 C   0  0  1  0  0  0
    8.3917   -8.5417    0.0000 C   0  0
    8.5542   -7.0750    0.0000 N   0  0
    2.1292   -6.4167    0.0000 N   0  0
   11.3917   -8.0042    0.0000 C   0  0
    7.1292   -7.0167    0.0000 C   0  0  2  0  0  0
   -0.0333   -6.7500    0.0000 N   0  0
    0.7042   -6.3625    0.0000 C   0  0  1  0  0  0
    3.5667   -6.4667    0.0000 C   0  0
   13.5792   -6.8500    0.0000 C   0  0  2  0  0  0
   14.2875   -7.2917    0.0000 C   0  0
    7.2917   -9.3042    0.0000 C   0  0
    7.0917   -7.8500    0.0000 C   0  0
    6.4292   -6.5792    0.0000 N   0  0
   11.5792   -8.8125    0.0000 C   0  0
    5.7000   -6.9667    0.0000 C   0  0
    4.2667   -6.9125    0.0000 N   0  0
    9.2917   -6.6875    0.0000 C   0  0  1  0  0  0
    3.0000   -1.6875    0.0000 O   0  0
    2.6625   -2.8417    0.0000 O   0  0
    7.9500   -9.8042    0.0000 C   0  0
    2.8375   -6.8542    0.0000 C   0  0  2  0  0  0
    1.4625   -2.1042    0.0000 O   0  0
    2.2792   -1.2792    0.0000 O   0  0
   -1.4583   -6.6917    0.0000 O   0  0
   -0.6958   -5.4792    0.0000 O   0  0
    7.8917   -5.8042    0.0000 O   0  0
   12.1875   -5.9667    0.0000 O   0  0
    1.3667   -7.6292    0.0000 O   0  0
    9.9625   -7.9542    0.0000 O   0  0
    0.7292   -5.5292    0.0000 C   0  0
   13.5792   -6.0167    0.0000 C   0  0
    3.5917   -5.6417    0.0000 O   0  0
   14.2542   -8.1167    0.0000 O   0  0
   10.9792   -9.3792    0.0000 O   0  0
    5.6667   -7.7917    0.0000 O   0  0
   -2.1583   -6.2500    0.0000 C   0  0
    5.0000   -6.5250    0.0000 C   0  0
   15.0167   -6.9042    0.0000 N   0  0
    2.1792   -3.5167    0.0000 C   0  0
    1.2167   -4.8625    0.0000 C   0  0
   12.3667   -9.0500    0.0000 O   0  0
   14.0792   -5.3542    0.0000 C   0  0
    0.8750   -4.1042    0.0000 C   0  0
    2.0375   -4.9417    0.0000 C   0  0
    1.3542   -3.4292    0.0000 C   0  0
    2.5167   -4.2667    0.0000 C   0  0
    6.5292   -9.6250    0.0000 C   0  0
    9.2250   -5.8542    0.0000 C   0  0
    2.8042   -7.6792    0.0000 C   0  0
    7.8417  -10.6292    0.0000 C   0  0
   -2.1208   -5.4250    0.0000 C   0  0
   -2.8833   -6.6292    0.0000 C   0  0
   -2.7458   -5.6625    0.0000 C   0  0
   14.8917   -5.4542    0.0000 C   0  0
   13.7500   -4.5917    0.0000 C   0  0
    3.2417   -8.3792    0.0000 C   0  0
    9.5000   -5.0792    0.0000 C   0  0
    2.8542   -9.1125    0.0000 C   0  0
    8.9667   -4.4542    0.0000 C   0  0
    6.4250  -10.4417    0.0000 C   0  0
    3.0667   -9.9042    0.0000 C   0  0
    9.2417   -3.6750    0.0000 C   0  0
    7.0792  -10.9500    0.0000 C   0  0
   14.2417   -3.9375    0.0000 C   0  0
   15.3917   -4.7917    0.0000 C   0  0
   15.0667   -4.0292    0.0000 C   0  0
  2 23  1  0
  3 11  1  0
  4 16  1  0
  5 18  1  0
  6 17  1  0
  7 28  1  0
  8 12  1  0
  9  7  1  0
 10  3  1  0
 11  9  1  0
 12  2  2  0
 13  4  1  0
 14  5  1  0
 11 15  1  6
 16 24  1  0
 17 18  1  0
 18 41  1  1
 19 32  1  0
 20 10  1  0
 21 20  1  0
 22  2  1  0
 16 23  1  6
 24 26  1  0
 25 15  1  0
 26 48  1  0
 27 19  1  0
 28 13  1  0
 29  1  1  0
 30  1  1  0
 31 22  2  0
 32 14  1  0
 33  1  2  0
 34  1  2  0
 35  6  1  0
 36  6  2  0
 37  4  2  0
 38  3  2  0
 39  5  2  0
 40  7  2  0
 41 51  1  0
 20 42  1  1
 43 19  2  0
 44 21  2  0
 45 25  2  0
 46 26  2  0
 47 35  1  0
 48 27  1  0
 49 21  1  0
 50 30  1  0
 51 55  2  0
 52 25  1  0
 53 42  1  0
 54 56  2  0
 55 57  1  0
 56 50  1  0
 57 50  2  0
 58 22  1  0
 28 59  1  1
 32 60  1  6
 61 31  1  0
 62 47  1  0
 63 47  1  0
 64 47  1  0
 65 53  2  0
 66 53  1  0
 67 60  1  0
 68 59  1  0
 69 67  1  0
 70 68  1  0
 71 58  2  0
 72 69  1  0
 73 70  1  0
 74 71  1  0
 75 66  2  0
 76 65  1  0
 77 75  1  0
 51 54  1  0
 31  8  1  0
 61 74  2  0
 77 76  2  0
M  END

><pIC50 value against TTDS00043>
9.63827216398241

><pIC50 value against TTDC00082>
9.52287874528034

$$$$

          11280715522D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    7.3893  -13.5132    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0982  -13.0842    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8424  -14.3066    0.0000 O   0  0  0  0  0  0           0  0  0
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 50 51  1  0     0  0
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 58 59  2  0     0  0
 59 60  1  0     0  0
 60 61  2  0     0  0
 61 62  1  0     0  0
 62 63  2  0     0  0
 63 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.48148606012211

><pIC50 value against TTDC00082>
5.18708664335715

$$$$

          11280715582D 1   1.00000     0.00000     0

 84 88  0     1  0            999 V2000
    3.4042   -1.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0667   -5.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0375   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -2.0750    0.0000 C   0  0  3  0  0  0           0  0  0
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   -2.2833   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5542    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
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 26  3  1  0     0  0
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 29  5  1  0     0  0
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 31 21  1  0     0  0
 32 23  1  0     0  0
 33 24  1  0     0  0
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 35 56  1  0     0  0
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 38  2  2  0     0  0
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 40  3  2  0     0  0
 41  4  2  0     0  0
 42  8  2  0     0  0
 43  9  2  0     0  0
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 46 11  2  0     0  0
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 54 28  1  0     0  0
 55  1  1  0     0  0
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 60 48  1  0     0  0
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 63 61  1  0     0  0
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 65  6  1  0     0  0
 66 55  1  0     0  0
 26 67  1  1     0  0
 68 29  1  0     0  0
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 34 70  1  6     0  0
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 75 70  1  0     0  0
 76 74  1  0     0  0
 77 75  1  0     0  0
 78 68  2  0     0  0
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 81 78  1  0     0  0
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 84 82  2  0     0  0
 66 65  1  0     0  0
 36 13  1  0     0  0
 56 63  2  0     0  0
 71 81  2  0     0  0
 83 84  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.26760624017703

><pIC50 value against TTDC00082>
7.22184874961636

$$$$

          11280715022D 1   1.00000     0.00000     0

 65 68  0     1  0            999 V2000
    5.2042   -6.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1375   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.2167   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2917   -1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
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    1.7875    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.6917   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -6.9250    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.5750    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 10  1  0     0  0
  4 12  1  0     0  0
  5 15  1  0     0  0
  6 21  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12 21  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  2  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 51  1  6     0  0
 22  1  1  0     0  0
 23 18  2  0     0  0
 24  1  2  0     0  0
 25  1  2  0     0  0
 26 41  1  0     0  0
 27  5  1  0     0  0
 28  5  2  0     0  0
 29  4  2  0     0  0
 30  3  2  0     0  0
 31  6  2  0     0  0
 32 16  1  0     0  0
 33 17  2  0     0  0
 34  1  1  0     0  0
 35 20  2  0     0  0
 36 26  2  0     0  0
 37 27  1  0     0  0
 38 17  1  0     0  0
 39 26  1  0     0  0
 40 22  1  0     0  0
 41 45  1  0     0  0
 42 48  2  0     0  0
 43 20  1  0     0  0
 44 32  1  0     0  0
 45 42  1  0     0  0
 46 40  1  0     0  0
 47 40  2  0     0  0
 48 47  1  0     0  0
 49 46  2  0     0  0
 50 18  1  0     0  0
 51 59  1  0     0  0
 52 23  1  0     0  0
 53 37  1  0     0  0
 54 37  1  0     0  0
 55 37  1  0     0  0
 56 39  1  0     0  0
 57 44  2  0     0  0
 58 44  1  0     0  0
 59 60  1  0     0  0
 60 56  1  0     0  0
 61 50  2  0     0  0
 62 61  1  0     0  0
 63 58  2  0     0  0
 64 57  1  0     0  0
 65 63  1  0     0  0
 49 42  1  0     0  0
  7 23  1  0     0  0
 52 62  2  0     0  0
 64 65  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.31875876262441

><pIC50 value against TTDC00082>
7.11918640771921

$$$$

          11280715162D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0083   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5958   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5333   -3.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1208   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2958    4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1250   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9500   -6.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8250    5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1208   -0.9958    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6458    5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2083   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4208   -6.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3333   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1208    7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500    0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -6.3833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667    3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7792   -7.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8792   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8917   -7.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    8.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6417    4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042    1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3333   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8917   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3583   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7083    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125    5.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8292   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8292  -10.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  1     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
 14 20  1  1     0  0
 15 14  1  0     0  0
 16  8  1  1     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 30 16  1  0     0  0
 31 12  2  0     0  0
 32 18  2  0     0  0
 33 23  1  0     0  0
 34 21  2  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 33  1  0     0  0
 41 19  2  0     0  0
 42 23  2  0     0  0
 22 43  1  1     0  0
 44 24  2  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 33  2  0     0  0
 49 54  1  0     0  0
 50 39  1  0     0  0
 51 39  2  0     0  0
 52 40  1  0     0  0
 53 43  1  0     0  0
 54 53  1  0     0  0
 55 41  1  0     0  0
 56 42  1  0     0  0
 57 44  1  0     0  0
 58 48  1  0     0  0
 59 51  1  0     0  0
 60 50  2  0     0  0
 61 60  1  0     0  0
 24  6  1  0     0  0
 55 57  2  0     0  0
 61 59  2  0     0  0
 56 58  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.42021640338319

><pIC50 value against TTDC00082>
7.63827216398241

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.9000   -0.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6750   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0750   -0.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375    0.8708    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    4.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7042   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
  8 15  1  1     0  0
 16  5  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 30  1  0     0  0
 30 19  2  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 17  1  0     0  0
 35 17  2  0     0  0
 36 29  2  0     0  0
 37 28  1  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 38  2  0     0  0
  8 11  1  0     0  0
 39 40  1  0     0  0
 26 24  2  0     0  0
 28 36  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.18708664335714

><pIC50 value against TTDC00082>
6.15490195998574

$$$$

  SciTegic01161211252D

 84 87  0  0  0  0            999 V2000
    3.3542   14.3667    0.0000 S   0  0
    5.1708    0.7417    0.0000 N   0  0
    4.1750   -0.3792    0.0000 C   0  0
    1.7125   -1.2000    0.0000 C   0  0
    4.6958    2.1667    0.0000 C   0  0
    2.5625  -11.9917    0.0000 C   0  0
    3.2750    6.4292    0.0000 C   0  0
    6.2125    5.8333    0.0000 C   0  0
    4.1292   -4.3500    0.0000 C   0  0
   -0.6625    5.9042    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
    1.7125    1.2042    0.0000 N   0  0
    3.0833   -9.4458    0.0000 N   0  0
    4.2667    7.5542    0.0000 N   0  0
    1.5667  -13.1167    0.0000 N   0  0
    2.0875  -10.5667    0.0000 C   0  0  1  0  0  0
    2.5875    0.0208    0.0000 C   0  0
    3.1333   -5.4750    0.0000 N   0  0
    5.2167    4.7083    0.0000 N   0  0
    1.8042    6.7292    0.0000 C   0  0  2  0  0  0
    0.6208  -10.2667    0.0000 C   0  0
    1.3208    8.1500    0.0000 C   0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0
    5.7375    7.2583    0.0000 C   0  0  1  0  0  0
    4.6500   -1.8042    0.0000 N   0  0
    0.8083    5.6042    0.0000 N   0  0
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 39  1  2  0
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 47  9  2  0
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 82 73  1  0
 83 72  2  0
 84 83  1  0
 61 57  2  0
 37 12  1  0
 78 81  2  0
 84 82  2  0
M  END

><pIC50 value against TTDS00043>
9.22184874961636

><pIC50 value against TTDC00082>
9.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.1000   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8750   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2750    0.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1375    1.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.3667    0.0000 C   0  0  3  0  0  0           0  0  0
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    4.3542    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9917    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
  5 12  1  1     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
  3 17  1  1     0  0
 18 13  1  0     0  0
 19 10  2  0     0  0
 20 18  1  0     0  0
 21 14  1  0     0  0
 22 12  2  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 18  2  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 22  1  0     0  0
 35 26  2  0     0  0
 36 25  2  0     0  0
 37 36  1  0     0  0
 38 33  1  0     0  0
 39 32  2  0     0  0
 40 38  2  0     0  0
  5 11  1  0     0  0
 39 40  1  0     0  0
 34 37  2  0     0  0
 23 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.44369749923271

><pIC50 value against TTDC00082>
8.74472749489669

$$$$

          11280715152D 1   1.00000     0.00000     0

 45 50  0     1  0            999 V2000
    2.7625   -4.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.5250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3958   -2.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6125   -2.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3042   -4.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0625   -6.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -2.7375    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5708   -1.4167    0.0000 C   0  0  2  0  0  0           0  0  0
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    5.5417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6958   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7417   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9500   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.9083   -0.6667    0.0000 H   0  0  0  0  0  0           0  0  0
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   -0.3083   -3.2917    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.4833   -3.2917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  6  5  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
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 10  1  1  0     0  0
 11  3  2  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 23  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  2  2  0     0  0
 25  4  2  0     0  0
 26  8  1  0     0  0
 27 18  2  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 31  1  1  0     0  0
 32 30  1  0     0  0
 33 13  2  0     0  0
 34 17  2  0     0  0
 35 32  2  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 16 42  1  6     0  0
  6 43  1  1     0  0
  7 44  1  6     0  0
 15 45  1  1     0  0
  9 17  1  0     0  0
 34 38  1  0     0  0
 16 22  1  0     0  0
 15 21  1  0     0  0
 28 15  1  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.85387196432176

><pIC50 value against TTDC00082>
5.81872822844054

$$$$

          11280714542D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -6.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5292   -0.2000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
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   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0875   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
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  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  6     0  0
 13 21  1  0     0  0
 14  6  1  0     0  0
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 16  5  1  0     0  0
 17  3  1  0     0  0
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 21  8  1  0     0  0
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 24 26  2  0     0  0
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 26 23  1  0     0  0
 27  7  1  0     0  0
 28  1  2  0     0  0
  5 29  1  1     0  0
 30  7  2  0     0  0
 31  6  2  0     0  0
 32  8  2  0     0  0
 33 22  1  0     0  0
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 44  2  1  0     0  0
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 54 46  1  0     0  0
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 57 56  1  0     0  0
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 59 52  2  0     0  0
 60 58  2  0     0  0
 59 60  1  0     0  0
 25 10  1  0     0  0
 47 57  2  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.74472749489669

><pIC50 value against TTDC00082>
7.74472749489669

$$$$

          11280715152D 1   1.00000     0.00000     0

 59 62  0     1  0            999 V2000
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    4.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5958   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292    2.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125    5.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542    3.8958    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542    5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1250   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9958   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6542    5.9250    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6542    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1708    0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667   -4.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4875    3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4958    3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1292    7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8292    5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0250    5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -6.3833    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5250   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2792    3.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9375   -6.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    3.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6000    7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042    1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.0542   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9375   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4083   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5917    6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708    9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5833   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8750   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4083   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5417    9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625    6.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5375    8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8750   -9.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  6     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 13 14  1  1     0  0
 15 34  1  0     0  0
 16  8  1  6     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  6     0  0
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 23 15  1  0     0  0
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 25  4  2  0     0  0
 26  2  2  0     0  0
 27  3  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 45  1  0     0  0
 35 17  1  0     0  0
 36 23  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 18  2  0     0  0
 40 21  1  0     0  0
 41 22  2  0     0  0
 42 33  1  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 51  1  0     0  0
 46 36  1  0     0  0
 47 36  2  0     0  0
 48 38  1  0     0  0
 49 38  2  0     0  0
 50 40  1  0     0  0
 51 50  1  0     0  0
 52 39  1  0     0  0
 53 41  1  0     0  0
 54 47  1  0     0  0
 55 46  2  0     0  0
 56 49  1  0     0  0
 57 48  2  0     0  0
 58 57  1  0     0  0
 59 55  1  0     0  0
 22  6  1  0     0  0
 52 53  2  0     0  0
 58 56  2  0     0  0
 59 54  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.95860731484178

><pIC50 value against TTDC00082>
7.58502665202918

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.4542   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.4167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6792   -8.5417    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.3417   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  4  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22  3  1  0     0  0
 23  5  1  0     0  0
 24 21  1  0     0  0
 25 26  2  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 16  2  0     0  0
 32 25  1  0     0  0
 33 24  1  0     0  0
 34 35  1  0     0  0
 35 22  2  0     0  0
 36 30  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
  8  6  1  0     0  0
 34 23  2  0     0  0
 36 38  1  0     0  0
 32 21  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.51712641639125

><pIC50 value against TTDC00082>
6.77989191195995

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.7667   -6.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -6.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0667   -5.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7292   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -8.5167    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.7250   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.9917   -8.5667    0.0000 C   0  0  3  0  0  0           0  0  0
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    9.3042   -5.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
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    5.0667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
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 10  1  1  0     0  0
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 13  4  1  0     0  0
 14  2  1  0     0  0
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 16 11  1  0     0  0
 17  7  2  0     0  0
  6 18  1  1     0  0
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 35 25  1  0     0  0
 36 29  2  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  8  6  1  0     0  0
 24 13  2  0     0  0
 36 38  1  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.65757731917779

><pIC50 value against TTDC00082>
7.46852108295774

$$$$

          11280715012D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
   -0.4625   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0750   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4833   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -4.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1167   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -4.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -8.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0083   -4.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6083   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
  9 12  1  1     0  0
 13 19  1  1     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 39  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25  4  1  0     0  0
 26 23  1  0     0  0
 27  4  2  0     0  0
 28  3  2  0     0  0
 29  2  2  0     0  0
 30  5  2  0     0  0
 15 31  1  6     0  0
 32 17  2  0     0  0
 33 16  2  0     0  0
 34 20  1  0     0  0
 35 21  2  0     0  0
 36 25  1  0     0  0
 37 38  1  0     0  0
 38 34  2  0     0  0
 39 50  1  0     0  0
 40 16  1  0     0  0
 41 21  1  0     0  0
 42 31  1  0     0  0
 43 18  1  0     0  0
 22 44  1  6     0  0
 45 26  2  0     0  0
 46 24  1  0     0  0
 47 36  1  0     0  0
 48 36  1  0     0  0
 49 36  1  0     0  0
 50 55  1  0     0  0
 51 37  2  0     0  0
 52 42  2  0     0  0
 53 42  1  0     0  0
 54 44  1  0     0  0
 55 54  1  0     0  0
 56 43  2  0     0  0
 57 45  1  0     0  0
 58 56  1  0     0  0
 59 51  1  0     0  0
 60 53  2  0     0  0
 61 52  1  0     0  0
 62 60  1  0     0  0
  6 24  1  0     0  0
 46 58  2  0     0  0
 37 26  1  0     0  0
 61 62  2  0     0  0
 57 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.56863623584101

><pIC50 value against TTDC00082>
7.85387196432176

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    9.3458   -9.1375    0.0000 O   0  0
    8.5208   -9.1375    0.0000 S   0  0
    8.9333   -9.8520    0.0000 O   0  0
    4.2402   -5.8416    0.0000 C   0  0
    4.2391   -6.6690    0.0000 C   0  0
    4.9539   -7.0819    0.0000 C   0  0
    5.6703   -6.6685    0.0000 C   0  0
    5.6675   -5.8380    0.0000 C   0  0
    4.9521   -5.4289    0.0000 C   0  0
    6.3855   -7.0799    0.0000 C   0  0
    7.0993   -6.6663    0.0000 C   0  0  2  0  0  0
    7.8144   -7.0777    0.0000 N   0  0
    8.5282   -6.6640    0.0000 C   0  0
    9.2433   -7.0754    0.0000 C   0  0
    8.5269   -5.8390    0.0000 O   0  0
    9.2402   -7.9011    0.0000 C   0  0
    9.9545   -8.3124    0.0000 C   0  0
   10.6693   -7.8987    0.0000 C   0  0
   10.6653   -7.0694    0.0000 C   0  0
    9.9505   -6.6619    0.0000 C   0  0
    8.5252   -8.3126    0.0000 N   0  0
    7.8090   -9.5492    0.0000 C   0  0
    7.0988   -9.1338    0.0000 C   0  0
    6.3843   -9.5447    0.0000 C   0  0
    6.3827  -10.3706    0.0000 C   0  0
    7.8133  -10.3706    0.0000 C   0  0
    7.1036  -10.7834    0.0000 C   0  0
    7.2768  -11.5859    0.0000 N   0  0
    8.0937  -11.6692    0.0000 S   0  0
    8.4251  -10.9181    0.0000 N   0  0
   11.3849   -8.3091    0.0000 Cl  0  0
    7.0980   -5.8413    0.0000 C   0  0
    7.8124   -5.4246    0.0000 O   0  0
    6.3835   -5.4268    0.0000 O   0  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
 11 32  1  1
  8  9  2  0
 16 17  1  0
 32 33  1  0
 32 34  2  0
M  END

><pIC50 value against TTDS00043>
7.1

><pIC50 value against TTDC00082>
5.4

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    0.4542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -2.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6583   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.0792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13  3  2  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18  8  2  0     0  0
 19  9  2  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
  7 32  1  1     0  0
  8  9  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.76955107862173

><pIC50 value against TTDC00082>
6.69897000433602

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.7542    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.3500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
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 61 59  2  0     0  0
  6 22  1  0     0  0
 48 58  2  0     0  0
 45 38  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.29242982390206

><pIC50 value against TTDC00082>
6.85387196432176

$$$$

          11280715562D 1   1.00000     0.00000     0

 98103  0     1  0            999 V2000
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    6.3542   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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 66 78  1  0     0  0
 39 59  1  0     0  0
 98 97  2  0     0  0
 67 79  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.55284196865778

><pIC50 value against TTDC00082>
6.55284196865778

$$$$

          11280715152D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
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 15 21  1  0     0  0
 28 15  1  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.64975198166584

><pIC50 value against TTDC00082>
5.54637592640855

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -6.0944  -14.0875    0.0000 C   0  0
   -6.0932  -14.9148    0.0000 C   0  0
   -5.3753  -15.3277    0.0000 C   0  0
   -4.6588  -14.9144    0.0000 C   0  0
   -4.6617  -14.0838    0.0000 C   0  0
   -5.3771  -13.6747    0.0000 C   0  0
   -3.9437  -15.3257    0.0000 C   0  0
   -3.2299  -14.9121    0.0000 C   0  0  2  0  0  0
   -2.5148  -15.3235    0.0000 N   0  0
   -3.2312  -14.0871    0.0000 C   0  0
   -1.8010  -14.9099    0.0000 C   0  0
   -1.0858  -15.3212    0.0000 C   0  0
   -1.8022  -14.0849    0.0000 O   0  0
   -1.0890  -16.1469    0.0000 C   0  0
   -0.3747  -16.5582    0.0000 C   0  0
    0.3401  -16.1445    0.0000 C   0  0
    0.3361  -15.3153    0.0000 C   0  0
   -0.3787  -14.9077    0.0000 C   0  0
   -2.5167  -13.6704    0.0000 O   0  0
   -3.9457  -13.6727    0.0000 O   0  0
   -1.8040  -16.5585    0.0000 N   0  0
   -1.8051  -17.3835    0.0000 S   0  0
   -2.5201  -17.7950    0.0000 C   0  0
   -3.2303  -17.3797    0.0000 C   0  0
   -3.9449  -17.7905    0.0000 C   0  0
   -3.9464  -18.6164    0.0000 C   0  0
   -2.5159  -18.6165    0.0000 C   0  0
   -3.2256  -19.0292    0.0000 C   0  0
   -3.0523  -19.8318    0.0000 N   0  0
   -2.2355  -19.9150    0.0000 S   0  0
   -1.9041  -19.1639    0.0000 N   0  0
   -1.0958  -16.9667    0.0000 O   0  0
   -1.5958  -18.1792    0.0000 O   0  0
   -6.8048  -13.6751    0.0000 F   0  0
   -5.3795  -12.8497    0.0000 Br  0  0
    1.0558  -16.5550    0.0000 Br  0  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 14 15  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
  3  4  2  0
 22 32  2  0
 15 16  2  0
 22 33  2  0
  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
M  END

><pIC50 value against TTDS00043>
8.2

><pIC50 value against TTDC00082>
6.6

$$$$

          11280715392D 1   1.00000     0.00000     0

 49 51  0     1  0            999 V2000
    2.9667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0375   -6.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7625   -6.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -6.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7875   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -6.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7000   -6.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9167   -6.9875    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6417   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -6.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -7.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9000   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -5.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6625   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3625   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6125   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0542   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3000   -9.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0375   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
  9 12  1  1     0  0
 13 18  1  1     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22  4  1  0     0  0
 23  4  2  0     0  0
 24  2  2  0     0  0
 25  3  2  0     0  0
 26  5  2  0     0  0
 15 27  1  6     0  0
 28 16  2  0     0  0
 29 19  2  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 32 19  1  0     0  0
 33 27  1  0     0  0
 34 17  1  0     0  0
 20 35  1  6     0  0
 36 21  1  0     0  0
 37 30  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 35  1  0     0  0
 43 42  1  0     0  0
 44 34  2  0     0  0
 45 43  1  0     0  0
 46 44  1  0     0  0
 47 41  2  0     0  0
 48 40  1  0     0  0
 49 47  1  0     0  0
  6 21  1  0     0  0
 46 36  2  0     0  0
 48 49  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.18708664335714

><pIC50 value against TTDC00082>
5.39794000867204

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.7500   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1542   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13  8  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19  7  2  0     0  0
 20  9  2  0     0  0
 21 11  1  0     0  0
 22 11  2  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 27 19  1  0     0  0
 28 27  2  0     0  0
 29 25  1  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32 31  2  0     0  0
  4  9  1  0     0  0
 30 32  1  0     0  0
 28 20  1  0     0  0
 18 17  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.09691001300806

><pIC50 value against TTDC00082>
5.09691001300806

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.3792   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -5.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3750   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6625   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2292   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 16  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
  2 11  1  6     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17  5  2  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 29  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28 31  2  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 20  2  0     0  0
 34 28  1  0     0  0
 35 25  1  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 36  2  0     0  0
 22 16  1  0     0  0
 30 23  1  0     0  0
 34 25  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.74472749489669

><pIC50 value against TTDC00082>
5.82390874094432

$$$$

          11280715582D 1   1.00000     0.00000     0

 70 73  0     1  0            999 V2000
   -3.3708   -7.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9792  -10.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -8.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917  -11.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2500   -8.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -8.9417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4042   -9.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9667   -9.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7292  -10.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -9.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -9.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -9.3417    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9875  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1167   -8.8250    0.0000 C   0  0  2  0  0  0           0  0  0
   13.8375   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -11.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -9.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3917  -10.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -8.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8167   -8.9000    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.6708   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.3792   -9.4167    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3750   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9583   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6667   -8.0250    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.0792   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1042   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8542  -10.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0958   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2125  -10.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625  -10.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5417   -8.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792  -11.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5125   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3792  -11.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1917   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6167  -13.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7417   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3292   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3 12  1  0     0  0
  4 16  1  0     0  0
  5 25  1  0     0  0
  6 26  1  0     0  0
  7 29  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 12 17  1  6     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  2  1  0     0  0
 16 21  1  6     0  0
 22 24  1  0     0  0
 23 17  1  0     0  0
 24 44  1  0     0  0
 25 15  1  0     0  0
 26 14  1  0     0  0
 27  1  1  0     0  0
 28 20  2  0     0  0
 29 22  1  0     0  0
 30  1  2  0     0  0
 31  1  2  0     0  0
 32  3  2  0     0  0
 33  4  2  0     0  0
 34  5  2  0     0  0
 35  6  2  0     0  0
 36  7  2  0     0  0
 18 37  1  1     0  0
 38 19  2  0     0  0
 39  1  1  0     0  0
 40 23  2  0     0  0
 41 24  2  0     0  0
 42 19  1  0     0  0
 43 27  1  0     0  0
 44 48  1  0     0  0
 45 52  2  0     0  0
 46 23  1  0     0  0
 47 37  1  0     0  0
 48 45  1  0     0  0
 49 43  1  0     0  0
 50 43  2  0     0  0
 51 49  2  0     0  0
 52 50  1  0     0  0
 53 20  1  0     0  0
 26 54  1  1     0  0
 29 55  1  6     0  0
 25 56  1  6     0  0
 57 28  1  0     0  0
 58 47  2  0     0  0
 59 47  1  0     0  0
 60 55  1  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
 63 61  1  0     0  0
 64 53  2  0     0  0
 65 63  1  0     0  0
 66 62  1  0     0  0
 67 64  1  0     0  0
 68 59  2  0     0  0
 69 58  1  0     0  0
 70 68  1  0     0  0
 45 51  1  0     0  0
  8 28  1  0     0  0
 67 57  2  0     0  0
 70 69  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.61978875828839

><pIC50 value against TTDC00082>
7.30102999566398

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
    3.6444    3.5667    0.0000 C   0  0
    3.6432    2.7393    0.0000 C   0  0
    4.3581    2.3265    0.0000 C   0  0
    5.0745    2.7398    0.0000 C   0  0
    5.0716    3.5703    0.0000 C   0  0
    4.3563    3.9795    0.0000 C   0  0
    5.7896    2.3284    0.0000 C   0  0
    6.5034    2.7421    0.0000 C   0  0  2  0  0  0
    7.2186    2.3307    0.0000 N   0  0
    6.5021    3.5671    0.0000 C   0  0
    7.9324    2.7443    0.0000 C   0  0
    8.6475    2.3329    0.0000 C   0  0
    7.9311    3.5693    0.0000 O   0  0
    8.6444    1.5073    0.0000 C   0  0
    9.3586    1.0960    0.0000 C   0  0
   10.0734    1.5096    0.0000 C   0  0
   10.0695    2.3389    0.0000 C   0  0
    9.3546    2.7465    0.0000 C   0  0
    7.2166    3.9837    0.0000 O   0  0
    5.7877    3.9815    0.0000 O   0  0
    7.9293    1.0957    0.0000 N   0  0
    7.9282    0.2707    0.0000 S   0  0
    7.2132   -0.1408    0.0000 C   0  0
    6.5030    0.2745    0.0000 C   0  0
    5.7885   -0.1364    0.0000 C   0  0
    5.7869   -0.9622    0.0000 C   0  0
    7.2174   -0.9623    0.0000 C   0  0
    6.5078   -1.3751    0.0000 C   0  0
    6.6810   -2.1776    0.0000 N   0  0
    7.4978   -2.2608    0.0000 S   0  0
    7.8293   -1.5097    0.0000 N   0  0
    8.6375    0.6875    0.0000 O   0  0
    8.1375   -0.5250    0.0000 O   0  0
    2.9298    3.9790    0.0000 Cl  0  0
    4.3538    4.8122    0.0000 Cl  0  0
   10.7891    1.0992    0.0000 I   0  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 14 15  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
  3  4  2  0
 22 32  2  0
 15 16  2  0
 22 33  2  0
  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
M  END

><pIC50 value against TTDS00043>
7.6

><pIC50 value against TTDC00082>
6.7

$$$$

          11280715022D 1   1.00000     0.00000     0

 67 71  0     1  0            999 V2000
    3.8792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917   -3.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7625   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -3.2875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1958   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
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    4.8500   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -6.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9250   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 19  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 22  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 45  1  0     0  0
 18  3  1  0     0  0
 14 19  1  1     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25 23  1  0     0  0
 26 42  1  0     0  0
 27 34  1  0     0  0
 28  7  1  0     0  0
 29  1  2  0     0  0
  5 30  1  6     0  0
 31  7  2  0     0  0
 32  6  2  0     0  0
 33  8  2  0     0  0
 34 36  1  0     0  0
 35 26  2  0     0  0
 36 35  1  0     0  0
 37 16  2  0     0  0
 38 17  2  0     0  0
 39 20  1  0     0  0
 40 21  2  0     0  0
 41 27  2  0     0  0
 42 39  2  0     0  0
 43 28  1  0     0  0
 44 25  2  0     0  0
 45 58  1  0     0  0
 46 16  1  0     0  0
 47 44  1  0     0  0
 48 21  1  0     0  0
 49 30  1  0     0  0
 50  2  1  0     0  0
 51 18  1  0     0  0
 52 27  1  0     0  0
 22 53  1  6     0  0
 54 24  1  0     0  0
 55 43  1  0     0  0
 56 43  1  0     0  0
 57 43  1  0     0  0
 58 62  1  0     0  0
 59 49  1  0     0  0
 60 49  2  0     0  0
 61 53  1  0     0  0
 62 61  1  0     0  0
 63 51  2  0     0  0
 64 63  1  0     0  0
 65 60  1  0     0  0
 66 59  2  0     0  0
 67 65  2  0     0  0
 66 67  1  0     0  0
 10 24  1  0     0  0
 54 64  2  0     0  0
 26 25  1  0     0  0
 47 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.24412514432751

><pIC50 value against TTDC00082>
8.46852108295774

$$$$

  SciTegic01161211212D

 76 79  0  0  0  0            999 V2000
   11.7208   13.9833    0.0000 S   0  0
    1.7125   -1.2000    0.0000 C   0  0
    2.5625  -11.9917    0.0000 C   0  0
    4.1292   -4.3500    0.0000 C   0  0
    8.6750    6.6500    0.0000 C   0  0
    2.6083   -8.0208    0.0000 C   0  0
    5.7375    7.2583    0.0000 C   0  0
    1.7125    1.2042    0.0000 N   0  0
    3.0833   -9.4458    0.0000 N   0  0
    1.5667  -13.1167    0.0000 N   0  0
    2.0875  -10.5667    0.0000 C   0  0  1  0  0  0
    2.5875    0.0208    0.0000 C   0  0
    3.1333   -5.4750    0.0000 N   0  0
    0.6208  -10.2667    0.0000 C   0  0
    3.6542   -2.9292    0.0000 C   0  0  2  0  0  0
    8.2042    8.0750    0.0000 N   0  0
    6.7333    8.3792    0.0000 C   0  0  1  0  0  0
    2.0417  -14.5417    0.0000 C   0  0  2  0  0  0
    3.5125  -14.8458    0.0000 C   0  0
    0.2917   -0.7458    0.0000 C   0  0
    2.1833   -2.6250    0.0000 C   0  0
    4.6500   -1.8042    0.0000 N   0  0
    6.2125    5.8333    0.0000 N   0  0
    0.1458   -8.8417    0.0000 C   0  0
    3.6042   -6.9000    0.0000 C   0  0  1  0  0  0
   12.8958   13.7375    0.0000 O   0  0
   10.2500   14.2875    0.0000 O   0  0
    4.1750   -0.3792    0.0000 C   0  0
    0.2917    0.7500    0.0000 C   0  0
   12.0958   12.8417    0.0000 O   0  0
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 29  8  1  0
 70 73  2  0
 76 74  2  0
M  END

><pIC50 value against TTDS00043>
9.30102999566398

><pIC50 value against TTDC00082>
9.30102999566398

$$$$

          11280715142D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    0.8417   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -2.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792   -1.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  9  1  0     0  0
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 15  2  2  0     0  0
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 41 42  2  0     0  0
 37 43  1  0     0  0
 33 40  2  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.87289520163519

><pIC50 value against TTDC00082>
8.35654732351381

$$$$

          11280715322D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   -0.5208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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 11  1  2  0     0  0
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 13  3  2  0     0  0
 14  2  1  0     0  0
 15  5  2  0     0  0
  7 16  1  6     0  0
 17 12  2  0     0  0
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 40 36  2  0     0  0
  7 41  1  1     0  0
 26 23  2  0     0  0
 35 40  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.95860731484177

><pIC50 value against TTDC00082>
6.95860731484177

$$$$

          11290712382D 1   1.00000     0.00000     0

 78 81  0     0  0            999 V2000
   -2.7586  -21.1124    0.0000 C   0  0  2  0  0  0           0  0  0
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   13.6726  -21.5162    0.0000 O   0  0  0  0  0  0           0  0  0
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  9  8  2  0     0  0
  7 10  1  6     0  0
 10 12  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
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 52 54  1  0     0  0
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  4  5  1  0     0  0
  5  6  2  0     0  0
  3 68  1  0     0  0
 68  7  1  0     0  0
 72 27  1  0     0  0
 26 72  1  0     0  0
 73 31  1  0     0  0
 34 73  1  0     0  0
 15 69  1  0     0  0
 69 62  1  0     0  0
 74 39  1  0     0  0
 29 74  1  0     0  0
  5 67  1  0     0  0
 75 46  1  0     0  0
 41 75  1  0     0  0
 70 17  1  0     0  0
  9 70  1  0     0  0
 50 76  1  0     0  0
 66  1  1  0     0  0
 77 52  1  0     0  0
 48 77  1  0     0  0
 71 24  1  0     0  0
 19 71  1  0     0  0
 54 78  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.56863623584101

><pIC50 value against TTDC00082>
7.55284196865778

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    5.8042   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -5.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9917   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -4.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0500   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2750   -3.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8125   -8.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -3.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7917   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0250   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -4.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.7000   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -2.7042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1875   -4.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7625   -2.3667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9000   -3.2625    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 21  1  0     0  0
 16 12  1  0     0  0
 17 25  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22 28  1  0     0  0
 23  3  2  0     0  0
 24 10  2  0     0  0
 25 30  2  0     0  0
 26 10  1  0     0  0
 27 15  1  0     0  0
 28 32  2  0     0  0
 29 17  1  0     0  0
 30 37  1  0     0  0
 31 22  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34  2  1  0     0  0
 35 12  2  0     0  0
 36 16  2  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 39 38  2  0     0  0
  5 40  1  6     0  0
 15 41  1  1     0  0
 14 42  1  6     0  0
  6 43  1  1     0  0
  7 16  1  0     0  0
 36 39  1  0     0  0
 14 20  1  0     0  0
 19 15  1  0     0  0
 22 17  2  0     0  0
 27 14  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.73518217699046

><pIC50 value against TTDC00082>
5.81247927916354

$$$$

          11280714572D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    6.6292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4375   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4917   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5625   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1750   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6292   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -5.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2875   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.1167   -1.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8542   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.3292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3917   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8 12  1  0     0  0
  9  6  1  0     0  0
  4 10  1  6     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14  3  2  0     0  0
 13 15  1  1     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20  8  1  0     0  0
 21  1  2  0     0  0
 22  5  2  0     0  0
  6 23  1  1     0  0
 24  7  2  0     0  0
 25  8  2  0     0  0
 20 26  1  1     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29 20  1  0     0  0
 30 18  1  0     0  0
 31 23  1  0     0  0
 32 26  1  0     0  0
 33  2  1  0     0  0
 34 16  1  0     0  0
 35 19  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 27  1  0     0  0
 39 31  2  0     0  0
 40 31  1  0     0  0
 41 32  2  0     0  0
 42 32  1  0     0  0
 43 34  2  0     0  0
 44 43  1  0     0  0
 45 39  1  0     0  0
 46 40  2  0     0  0
 47 41  1  0     0  0
 48 42  2  0     0  0
 49 46  1  0     0  0
 50 48  1  0     0  0
 45 49  2  0     0  0
 19 11  1  0     0  0
 35 44  2  0     0  0
 47 50  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
5.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 67 71  0     1  0            999 V2000
   -2.5500   -8.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6292  -10.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9125  -10.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000  -11.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125  -12.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0667   -9.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042  -10.4500    0.0000 C   0  0  1  0  0  0           0  0  0
   13.2292  -10.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7917  -10.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5500  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292  -10.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8042  -11.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -10.3750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0667  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9375   -9.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7750   -9.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6542  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000  -12.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3417  -10.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -10.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -9.9292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8458   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.6167  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292  -11.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -8.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1375   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -9.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4917   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3750  -11.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9250   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6750  -11.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792  -11.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2708   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0292  -11.8500    0.0000 O   0  0  0  0  0  0           0  0  0
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 36  5  2  0     0  0
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 65 59  2  0     0  0
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 67 65  1  0     0  0
 53 47  2  0     0  0
 31  2  1  0     0  0
  8 29  1  0     0  0
 64 57  2  0     0  0
 67 66  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.82390874094432

><pIC50 value against TTDC00082>
7.14874165128093

$$$$

          11280715022D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
   -0.3000   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3375   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
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   -2.9000   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
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  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
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 18  1  1  0     0  0
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 28  2  2  0     0  0
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 38 43  2  0     0  0
 39 19  1  0     0  0
 40 30  1  0     0  0
 41 37  1  0     0  0
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 43 42  1  0     0  0
 44 41  2  0     0  0
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 46 17  1  0     0  0
 20 47  1  6     0  0
 48 22  1  0     0  0
 49 34  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 56  1  0     0  0
 53 40  1  0     0  0
 54 40  2  0     0  0
 55 47  1  0     0  0
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 58 57  1  0     0  0
 59 54  1  0     0  0
 60 53  2  0     0  0
 61 59  2  0     0  0
  6 22  1  0     0  0
 48 58  2  0     0  0
 44 38  1  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.13667713987954

><pIC50 value against TTDC00082>
7.79588001734407

$$$$

          11280715012D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
   -0.6583   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.9417   -4.6625    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1083   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4000   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2583   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5417   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.4542   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
  9 12  1  1     0  0
 13 18  1  1     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 34  1  0     0  0
 23  4  1  0     0  0
 24  4  2  0     0  0
 25  3  2  0     0  0
 26  2  2  0     0  0
 27  5  2  0     0  0
 15 28  1  6     0  0
 29 16  2  0     0  0
 30 19  2  0     0  0
 31 22  2  0     0  0
 32 23  1  0     0  0
 33 16  1  0     0  0
 34 46  1  0     0  0
 35 22  1  0     0  0
 36 19  1  0     0  0
 37 28  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 17  1  0     0  0
 20 41  1  6     0  0
 42 21  1  0     0  0
 43 32  1  0     0  0
 44 32  1  0     0  0
 45 32  1  0     0  0
 46 52  1  0     0  0
 47 37  1  0     0  0
 48 37  2  0     0  0
 49 39  1  0     0  0
 50 39  1  0     0  0
 51 41  1  0     0  0
 52 51  1  0     0  0
 53 40  2  0     0  0
 54 53  1  0     0  0
 55 48  1  0     0  0
 56 47  2  0     0  0
 57 50  1  0     0  0
 58 49  1  0     0  0
 59 55  2  0     0  0
 60 57  1  0     0  0
  6 21  1  0     0  0
 42 54  2  0     0  0
 56 59  1  0     0  0
 58 60  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5

><pIC50 value against TTDC00082>
6.50863830616573

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.6792   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8542   -0.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167    0.9333    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5417    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.6292   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.1542    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.4292   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
  8 13  1  1     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
  3 17  1  1     0  0
 18 13  2  0     0  0
 19 10  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 18  1  0     0  0
 24 22  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 28  1  0     0  0
 28 20  2  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 17  2  0     0  0
 33 17  1  0     0  0
 34 26  1  0     0  0
 35 27  2  0     0  0
 36 23  1  0     0  0
 37 24  1  0     0  0
 38 32  1  0     0  0
 39 33  2  0     0  0
 40 39  1  0     0  0
  8 11  1  0     0  0
 38 40  2  0     0  0
 23 34  2  0     0  0
 24 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.18045606445813

><pIC50 value against TTDC00082>
8.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 63 66  0     1  0            999 V2000
    5.3792   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2500   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1542   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -6.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9625   -6.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4083   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3750   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5 13  1  0     0  0
  6 18  1  0     0  0
  7 25  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  2  2  0     0  0
 13 25  1  0     0  0
 14  3  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 20  1  0     0  0
 22  2  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 47  1  6     0  0
 26 22  2  0     0  0
 27  6  1  0     0  0
 28  6  2  0     0  0
 29  4  2  0     0  0
 30  5  2  0     0  0
 31  7  2  0     0  0
 32 20  1  0     0  0
 33 15  2  0     0  0
 34 21  2  0     0  0
 35 24  2  0     0  0
 36  1  1  0     0  0
 37  1  1  0     0  0
 38  1  1  0     0  0
 39 27  1  0     0  0
 40 15  1  0     0  0
 41 21  1  0     0  0
 42 24  1  0     0  0
 43 32  1  0     0  0
 44  3  2  0     0  0
 45 14  2  0     0  0
 46 22  1  0     0  0
 47 55  1  0     0  0
 48 26  1  0     0  0
 49 39  1  0     0  0
 50 39  1  0     0  0
 51 39  1  0     0  0
 52 40  1  0     0  0
 53 43  2  0     0  0
 54 43  1  0     0  0
 55 56  1  0     0  0
 56 52  1  0     0  0
 57 44  1  0     0  0
 58 57  2  0     0  0
 59 46  2  0     0  0
 60 59  1  0     0  0
 61 54  2  0     0  0
 62 53  1  0     0  0
 63 61  1  0     0  0
 58 45  1  0     0  0
  8 26  1  0     0  0
 60 48  2  0     0  0
 63 62  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.79588001734407

><pIC50 value against TTDC00082>
8.09691001300806

$$$$

          11280715022D 1   1.00000     0.00000     0

 49 51  0     1  0            999 V2000
    2.4875   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -6.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -6.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0292   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -6.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4500   -6.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1625   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1125   -6.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6792   -6.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 19  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
  9 12  1  1     0  0
 13 18  1  1     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 17  2  0     0  0
 22  4  1  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25  2  2  0     0  0
 26  5  2  0     0  0
 15 27  1  6     0  0
 28 16  2  0     0  0
 29 20  2  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 19 32  1  6     0  0
 33 20  1  0     0  0
 34 27  1  0     0  0
 35 37  1  0     0  0
 36 17  1  0     0  0
 37 32  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 30  1  0     0  0
 42 35  1  0     0  0
 43 34  1  0     0  0
 44 34  2  0     0  0
 45 36  2  0     0  0
 46 45  1  0     0  0
 47 44  1  0     0  0
 48 43  2  0     0  0
 49 47  2  0     0  0
  6 21  1  0     0  0
 38 46  2  0     0  0
 48 49  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.60205999132796

><pIC50 value against TTDC00082>
5.74472749489669

$$$$

          11280715142D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    1.0000   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875   -1.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0958   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.1750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.1292    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3 10  1  0     0  0
  4 16  1  0     0  0
  5 17  1  0     0  0
  6 23  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14 37  1  0     0  0
 15 10  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22 15  1  0     0  0
 23 12  1  0     0  0
 24 20  2  0     0  0
 25  5  1  0     0  0
 26  2  2  0     0  0
 27  2  1  0     0  0
 28  5  2  0     0  0
 29  3  2  0     0  0
 30  4  2  0     0  0
 31  6  2  0     0  0
 32 18  1  0     0  0
 33 14  2  0     0  0
 34 19  2  0     0  0
 35 22  2  0     0  0
 36 25  1  0     0  0
 37 52  1  0     0  0
 38 19  1  0     0  0
 39 27  1  0     0  0
 40 26  1  0     0  0
 41 22  1  0     0  0
 42 32  1  0     0  0
 43 20  1  0     0  0
 44 46  1  0     0  0
 45 26  1  0     0  0
 46 27  2  0     0  0
 23 47  1  6     0  0
 48 24  1  0     0  0
 49 36  1  0     0  0
 50 36  1  0     0  0
 51 36  1  0     0  0
 52 56  1  0     0  0
 53 42  2  0     0  0
 54 42  1  0     0  0
 55 47  1  0     0  0
 56 55  1  0     0  0
 57 43  2  0     0  0
 58 57  1  0     0  0
 59 54  2  0     0  0
 60 53  1  0     0  0
 61 59  1  0     0  0
  7 24  1  0     0  0
 58 48  2  0     0  0
 44 45  2  0     0  0
 61 60  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.15490195998574

><pIC50 value against TTDC00082>
6.79588001734407

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    6.6042   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1292   -7.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -7.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -5.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6417   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15 19  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 15 20  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.36653154442041

><pIC50 value against TTDC00082>
6.60205999132796

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    1.8250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5542   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4125   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.8000    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  4  7  1  1     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15 10  1  0     0  0
 16 20  2  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 11  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 31  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 22  2  0     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 35 32  1  0     0  0
  4 36  1  6     0  0
  5 11  1  0     0  0
 35 25  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2518119729938

><pIC50 value against TTDC00082>
5.3767507096021

$$$$

          11280715182D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    2.6625   -3.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -4.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -5.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -1.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9292   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  3  2  0     0  0
 14 10  1  0     0  0
 15  5  2  0     0  0
 16  4  1  0     0  0
 17  7  2  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22  6  2  0     0  0
 23  8  2  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 33  2  0     0  0
 33 23  1  0     0  0
 34 27  1  0     0  0
 35 24  1  0     0  0
 36 25  2  0     0  0
 37 26  2  0     0  0
 38 31  2  0     0  0
 39 30  1  0     0  0
 40 36  1  0     0  0
 41 34  2  0     0  0
 42 38  1  0     0  0
  4  3  1  0     0  0
 22 32  1  0     0  0
 37 41  1  0     0  0
 35 40  2  0     0  0
 39 42  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.79588001734407

><pIC50 value against TTDC00082>
5.79588001734407

$$$$

          11280715022D 1   1.00000     0.00000     0

 65 68  0     1  0            999 V2000
    8.4292   -5.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -1.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9292   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 10  1  0     0  0
  4 12  1  0     0  0
  5 15  1  0     0  0
  6 22  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12 22  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  2  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21  1  1  0     0  0
 22 49  1  6     0  0
 23 18  2  0     0  0
 24  1  2  0     0  0
 25  1  2  0     0  0
 26 42  1  0     0  0
 27  5  1  0     0  0
 28  5  2  0     0  0
 29  4  2  0     0  0
 30  3  2  0     0  0
 31  6  2  0     0  0
 32 16  1  0     0  0
 33 17  2  0     0  0
 34  1  1  0     0  0
 35 20  2  0     0  0
 36 26  2  0     0  0
 37 21  1  0     0  0
 38 27  1  0     0  0
 39 17  1  0     0  0
 40 26  1  0     0  0
 41 37  2  0     0  0
 42 46  1  0     0  0
 43 20  1  0     0  0
 44 41  1  0     0  0
 45 32  1  0     0  0
 46 44  1  0     0  0
 47 18  1  0     0  0
 48 50  2  0     0  0
 49 59  1  0     0  0
 50 37  1  0     0  0
 51 23  1  0     0  0
 52 38  1  0     0  0
 53 38  1  0     0  0
 54 38  1  0     0  0
 55 40  1  0     0  0
 56 48  1  0     0  0
 57 45  2  0     0  0
 58 45  1  0     0  0
 59 60  1  0     0  0
 60 55  1  0     0  0
 61 47  2  0     0  0
 62 61  1  0     0  0
 63 58  2  0     0  0
 64 57  1  0     0  0
 65 63  1  0     0  0
 44 56  2  0     0  0
  7 23  1  0     0  0
 51 62  2  0     0  0
 64 65  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5

><pIC50 value against TTDC00082>
6.74472749489669

$$$$

          11280715012D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    0.3542   -3.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5000   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -3.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1333   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3625   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792   -6.4250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5583   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1250   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.9583    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  7  2  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
  8 13  1  1     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 25  2  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21  3  1  0     0  0
 22  2  2  0     0  0
 12 23  1  1     0  0
 24 11  2  0     0  0
 25 26  1  0     0  0
 26 18  1  0     0  0
 27 15  2  0     0  0
 28 20  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 31 23  1  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 26  2  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 28  1  0     0  0
 38 29  1  0     0  0
 39 31  1  0     0  0
 40 31  1  0     0  0
 41 40  1  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 12 16  1  0     0  0
 30 19  2  0     0  0
 43 42  1  0     0  0
 32 17  1  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.05551732784983

><pIC50 value against TTDC00082>
6.65757731917779

$$$$

          11280715142D 1   1.00000     0.00000     0

 45 51  0     1  0            999 V2000
    3.9167   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1625   -3.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3792   -3.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9167   -8.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -2.7750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0958   -4.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1292   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.0167    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0042   -2.9125    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4667   -4.6417    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.7083   -4.6417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 26  2  0     0  0
 22  3  2  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 32  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29  2  1  0     0  0
 30 12  2  0     0  0
 31 33  2  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 21  1  0     0  0
 35 16  2  0     0  0
 36 31  1  0     0  0
 37 27  1  0     0  0
 38 30  1  0     0  0
 39 34  2  0     0  0
 40 38  2  0     0  0
 41 39  1  0     0  0
 14 42  1  6     0  0
  6 43  1  1     0  0
  5 44  1  6     0  0
 15 45  1  1     0  0
  7 16  1  0     0  0
 40 35  1  0     0  0
 14 20  1  0     0  0
 19 15  1  0     0  0
 36 27  2  0     0  0
 25 15  1  0     0  0
 37 41  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.05060999335509

><pIC50 value against TTDC00082>
5.62580174207092

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.7500   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4625   -4.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2125   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.4917   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
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    0.4542   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
  2 19  1  6     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 18  1  0     0  0
 24 25  2  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 26  2  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 32  2  0     0  0
 37 34  1  0     0  0
 17 11  1  0     0  0
 35 37  2  0     0  0
 21 28  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.4089353929735

><pIC50 value against TTDC00082>
5.88605664769316

$$$$

          11280715182D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
    9.1375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.3917   -4.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2292   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8792   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8125   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0417   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
  4 11  1  1     0  0
 12 22  1  0     0  0
 13 34  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
 19  3  1  0     0  0
 14 20  1  1     0  0
 21 11  1  0     0  0
 22  7  1  0     0  0
 23 16  1  0     0  0
 24 19  2  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29 13  2  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 21  2  0     0  0
 33 23  1  0     0  0
 34 47  1  0     0  0
 35 17  1  0     0  0
 36 15  1  0     0  0
 37 21  1  0     0  0
 38 26  1  0     0  0
 39  2  1  0     0  0
 40 35  1  0     0  0
 41 19  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 33  1  0     0  0
 46 33  2  0     0  0
 47 53  1  0     0  0
 48 38  2  0     0  0
 49 38  1  0     0  0
 50 40  2  0     0  0
 51 40  1  0     0  0
 52 43  1  0     0  0
 53 52  1  0     0  0
 54 41  2  0     0  0
 55 42  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 49  2  0     0  0
 59 50  1  0     0  0
 60 51  2  0     0  0
 61 48  1  0     0  0
 62 58  1  0     0  0
 63 60  1  0     0  0
 62 61  2  0     0  0
 24  9  1  0     0  0
 44 56  2  0     0  0
 59 63  2  0     0  0
 46 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.11918640771921

><pIC50 value against TTDC00082>
7.74472749489669

$$$$

          11280715362D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
    1.3542   -0.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2500    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5667   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.1417    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1333   -1.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3125   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792    1.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 15  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13 11  1  0     0  0
  1 14  1  6     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17 16  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 21 18  2  0     0  0
 22 36  1  0     0  0
 23 39  1  0     0  0
 24  2  2  0     0  0
 25  6  2  0     0  0
 26  7  2  0     0  0
 27 16  1  0     0  0
 28 17  2  0     0  0
 29 19  2  0     0  0
 30 20  2  0     0  0
 31 17  1  0     0  0
 15 32  1  1     0  0
 33 20  1  0     0  0
 34 27  1  0     0  0
 35  1  1  0     0  0
 36 32  1  0     0  0
 37 18  1  0     0  0
 38 19  1  0     0  0
 39 44  1  0     0  0
 40 21  1  0     0  0
 41 34  1  0     0  0
 42 34  2  0     0  0
 43 37  2  0     0  0
 44 45  1  0     0  0
 45 38  1  0     0  0
 46 43  1  0     0  0
 47 42  1  0     0  0
 48 41  2  0     0  0
 49 47  2  0     0  0
 21  8  1  0     0  0
 40 46  2  0     0  0
 23 22  1  0     0  0
 48 49  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.29242982390206

><pIC50 value against TTDC00082>
6.56703070912559

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
    3.5236   -5.7500    0.0000 C   0  0
    3.5224   -6.5773    0.0000 C   0  0
    4.2372   -6.9902    0.0000 C   0  0
    4.9537   -6.5769    0.0000 C   0  0
    4.9508   -5.7463    0.0000 C   0  0
    4.2354   -5.3372    0.0000 C   0  0
    5.6688   -6.9882    0.0000 C   0  0
    6.3826   -6.5746    0.0000 C   0  0  2  0  0  0
    7.0977   -6.9860    0.0000 N   0  0
    6.3813   -5.7496    0.0000 C   0  0
    7.8115   -6.5724    0.0000 C   0  0
    8.5267   -6.9837    0.0000 C   0  0
    7.8103   -5.7474    0.0000 O   0  0
    8.5235   -7.8094    0.0000 C   0  0
    9.2378   -8.2207    0.0000 C   0  0
    9.9526   -7.8070    0.0000 C   0  0
    9.9486   -6.9778    0.0000 C   0  0
    9.2338   -6.5702    0.0000 C   0  0
    7.0958   -5.3329    0.0000 O   0  0
    5.6668   -5.3352    0.0000 O   0  0
    7.8085   -8.2210    0.0000 N   0  0
    7.8074   -9.0460    0.0000 S   0  0
    7.0924   -9.4575    0.0000 C   0  0
    6.3822   -9.0422    0.0000 C   0  0
    5.6676   -9.4530    0.0000 C   0  0
    5.6661  -10.2789    0.0000 C   0  0
    7.0966  -10.2790    0.0000 C   0  0
    6.3869  -10.6917    0.0000 C   0  0
    6.5602  -11.4943    0.0000 N   0  0
    7.3770  -11.5775    0.0000 S   0  0
    7.7084  -10.8264    0.0000 N   0  0
    8.5167   -8.6292    0.0000 O   0  0
    8.0167   -9.8417    0.0000 O   0  0
    2.8090   -5.3376    0.0000 F   0  0
    4.2330   -4.5122    0.0000 Br  0  0
   10.6683   -8.2175    0.0000 Cl  0  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 14 15  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
  3  4  2  0
 22 32  2  0
 15 16  2  0
 22 33  2  0
  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
M  END

><pIC50 value against TTDS00043>
8

><pIC50 value against TTDC00082>
6.6

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
    1.9792   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -7.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
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    0.5042   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -4.0917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0208   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5250   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -4.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9417   -7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0375   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 24  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6 15  1  0     0  0
  7 20  1  0     0  0
  8 26  1  0     0  0
  9 14  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 26  1  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 13 18  1  1     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23  3  1  0     0  0
 19 24  1  1     0  0
 25 18  1  0     0  0
 26 48  1  6     0  0
 27 23  2  0     0  0
 28  7  1  0     0  0
 29  7  2  0     0  0
 30 11  1  0     0  0
 31  5  2  0     0  0
 32  6  2  0     0  0
 33  8  2  0     0  0
 21 34  1  6     0  0
 35 16  2  0     0  0
 36 22  2  0     0  0
 37 25  2  0     0  0
 38 17  1  0     0  0
 39 28  1  0     0  0
 40 16  1  0     0  0
 41 22  1  0     0  0
 42 30  2  0     0  0
 43 25  1  0     0  0
 44 38  2  0     0  0
 45 34  1  0     0  0
 46 42  1  0     0  0
 47 23  1  0     0  0
 48 56  1  0     0  0
 49 27  1  0     0  0
 50 39  1  0     0  0
 51 39  1  0     0  0
 52 39  1  0     0  0
 53 40  1  0     0  0
 54 45  2  0     0  0
 55 45  1  0     0  0
 56 57  1  0     0  0
 57 53  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
 11 17  2  0     0  0
 44 42  1  0     0  0
  9 27  1  0     0  0
 49 59  2  0     0  0
 61 62  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.08092190762393

><pIC50 value against TTDC00082>
7.85387196432176

$$$$

          11280715232D 1   1.00000     0.00000     0

 50 52  0     1  0            999 V2000
    2.9375   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2417   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5250   -2.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6292   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5000   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5250   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -2.5750    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1167   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8875   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 17  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 11 15  1  1     0  0
 16 10  1  0     0  0
  5 17  1  1     0  0
 18 16  1  0     0  0
 19  4  1  0     0  0
 20 15  1  0     0  0
 21 19  2  0     0  0
 22  7  1  0     0  0
 23  1  2  0     0  0
 24  3  2  0     0  0
 25  7  2  0     0  0
 26  6  2  0     0  0
 16 27  1  6     0  0
 28 18  2  0     0  0
 29 20  2  0     0  0
 30 22  1  0     0  0
 31 18  1  0     0  0
 32 20  1  0     0  0
 33 27  1  0     0  0
 34  2  1  0     0  0
 13 35  1  6     0  0
 36 19  1  0     0  0
 37 21  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 33  1  0     0  0
 42 33  2  0     0  0
 43 35  1  0     0  0
 44 43  1  0     0  0
 45 36  2  0     0  0
 46 44  1  0     0  0
 47 45  1  0     0  0
 48 42  1  0     0  0
 49 41  2  0     0  0
 50 48  2  0     0  0
 21  9  1  0     0  0
 47 37  2  0     0  0
 50 49  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.09691001300806

><pIC50 value against TTDC00082>
8.58502665202918

$$$$

          11280714542D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    9.4292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8625   -5.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -6.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5792   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.4292   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7375   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5792   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.8625   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2917   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.8667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542  -10.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  6     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 36  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25 23  2  0     0  0
 26  1  2  0     0  0
  5 27  1  1     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
 30  8  2  0     0  0
 31 16  2  0     0  0
 32 19  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 53  1  0     0  0
 37 25  1  0     0  0
 38 44  1  0     0  0
 39 19  1  0     0  0
 40 27  1  0     0  0
 41  2  1  0     0  0
 42 37  2  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 45 42  1  0     0  0
 46 38  1  0     0  0
 47 17  1  0     0  0
 20 48  1  1     0  0
 49 22  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 34  1  0     0  0
 53 57  1  0     0  0
 54 40  1  0     0  0
 55 40  2  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  1  0     0  0
 61 54  2  0     0  0
 62 60  2  0     0  0
 61 62  1  0     0  0
 22 10  1  0     0  0
 49 59  2  0     0  0
 45 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.3767507096021

><pIC50 value against TTDC00082>
8.3767507096021

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.4292   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -5.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4250   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 11  2  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20 12  1  0     0  0
 21  6  2  0     0  0
 22 17  1  0     0  0
 23  8  2  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  3  8  1  0     0  0
 30 29  2  0     0  0
 27 23  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
5.61978875828839

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    3.7667   -3.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0542   -2.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -4.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  5  9  1  1     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  7  2  0     0  0
 18 12  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
  6 21  1  1     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 28 18  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 21  1  0     0  0
 34 21  1  0     0  0
 35 25  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 38 37  1  0     0  0
  8  6  1  0     0  0
 24 13  2  0     0  0
 38 36  1  0     0  0
 32 23  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.22184874961636

><pIC50 value against TTDC00082>
6.2518119729938

$$$$

  SciTegic10121214042D

 34 37  0  0  0  0            999 V2000
    3.7121   -4.5600    0.0000 N   0  0
    2.9102   -4.7491    0.0000 C   0  0
    4.0616   -3.8153    0.0000 C   0  0  1  0  0  0
    2.8930   -2.8930    0.0000 N   0  0
    3.7007   -3.0763    0.0000 C   0  0
    2.2571   -4.2449    0.0000 C   0  0
    2.2571   -3.4086    0.0000 C   0  0
    4.8866   -3.8038    0.0000 N   0  0
    2.9044   -5.5740    0.0000 C   0  0
    8.6101   -4.4913    0.0000 C   0  0
    5.2990   -4.5199    0.0000 C   0  0
    7.7738   -4.5027    0.0000 C   0  0
    6.1239   -4.5085    0.0000 C   0  0
    4.2105   -2.4290    0.0000 O   0  0
    3.6090   -5.9865    0.0000 C   0  0
    4.8980   -5.2303    0.0000 O   0  0
    7.3555   -3.7867    0.0000 C   0  0
    7.3727   -5.2131    0.0000 C   0  0
    6.5364   -3.7981    0.0000 C   0  0
    6.5478   -5.2245    0.0000 C   0  0
    9.3549   -4.4855    0.0000 F   0  0
    9.1601   -5.1558    0.0000 F   0  0
    9.1486   -3.8153    0.0000 F   0  0
    2.7154   -2.0967    0.0000 C   0  0
    4.3194   -5.5854    0.0000 F   0  0
    1.5353   -4.6574    0.0000 C   0  0
    1.5353   -2.9961    0.0000 C   0  0
    2.1826   -5.9807    0.0000 C   0  0
    3.5976   -6.8114    0.0000 C   0  0
    0.8307   -4.2449    0.0000 C   0  0
    2.1712   -6.8056    0.0000 C   0  0
    0.8307   -3.4200    0.0000 C   0  0
    2.8872   -7.2238    0.0000 C   0  0
    4.5379   -3.1417    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  3  8  1  1
  9  2  1  0
 10 12  1  0
 11  8  1  0
 12 18  2  0
 13 11  1  0
 14  5  2  0
 15  9  1  0
 16 11  2  0
 17 19  2  0
 18 20  1  0
 19 13  1  0
 20 13  2  0
 21 10  1  0
 22 10  1  0
 23 10  1  0
 24  4  1  0
 25 15  1  0
 26  6  2  0
 27  7  2  0
 28  9  2  0
 29 15  2  0
 30 26  1  0
 31 28  1  0
 32 30  2  0
 33 31  2  0
  4  7  1  0
 29 33  1  0
 32 27  1  0
 12 17  1  0
  3 34  1  6
M  END

><pIC50 value against TTDS00043>
6.35654732351381

><pIC50 value against TTDC00082>
5.85387196432176

$$$$

          11280715582D 1   1.00000     0.00000     0

 74 77  0     1  0            999 V2000
   10.3885   -2.1018    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9425   -2.5050    0.0000 C   0  0  2  0  0  0           0  0  0
   11.5307   -1.4017    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5279   -2.1089    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9428   -3.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1620   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7740   -3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7740   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1620   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6218   -2.4400    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1800   -2.0366    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7683   -3.1358    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7655   -2.4286    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1803   -1.3275    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7883   -0.9735    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7886   -0.2693    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4002   -1.3280    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8635   -2.1018    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4175   -2.5050    0.0000 C   0  0  2  0  0  0           0  0  0
    8.0058   -1.4017    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0030   -2.1089    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4178   -3.2143    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0300   -3.5681    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0303   -4.2723    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6383   -4.6220    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1010   -2.4400    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6550   -2.0366    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2433   -3.1358    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2405   -2.4286    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6553   -1.3275    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9518   -1.1303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3165   -0.5245    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2045   -0.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8529    0.0076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9392    0.7064    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3729    1.1278    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7246    0.8547    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6425    0.1518    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3343   -2.1018    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8924   -2.5050    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4807   -1.4017    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4779   -2.1089    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5759   -2.4400    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1299   -2.0366    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7182   -3.1358    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7154   -2.4286    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1302   -1.3275    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7424   -0.9735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7427   -0.2693    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3508    0.0845    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1866   -2.1018    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3716   -2.5050    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9557   -1.4017    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9571   -2.1089    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3719   -3.2143    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0067   -0.9705    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6208   -1.3248    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2989   -2.1080    0.0000 N   0  0  0  0  0  0           0  0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
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 29 31  1  0     0  0
 31 30  2  0     0  0
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 11  6  1  0     0  0
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 51 52  1  0     0  0
 52 53  1  0     0  0
 23 22  2  0     0  0
 21 24  1  6     0  0
 24 25  1  0     0  0
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 26 27  1  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
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  2  5  1  6     0  0
  5  7  1  0     0  0
 54 55  1  0     0  0
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 57 56  2  0     0  0
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  7  8  1  0     0  0
  8  9  2  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
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 13 16  1  1     0  0
 66 67  1  0     0  0
 67 69  1  0     0  0
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 71 72  1  0     0  0
 71 73  2  0     0  0
 69 54  1  0     0  0
 57 46  1  0     0  0
 49 42  1  0     0  0
 31 20  1  0     0  0
 15  1  1  0     0  0
 29 32  1  1     0  0
 32 34  1  0     0  0
 33 34  2  0     0  0
 34 36  1  0     0  0
 35 33  1  0     0  0
 37 35  1  0     0  0
  4 74  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.76955107862173

><pIC50 value against TTDC00082>
6.72124639904717

$$$$

          11280714572D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    5.4792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4125   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -4.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -5.0292    0.0000 C   0  0  1  0  0  0           0  0  0
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    8.1375   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8 12  1  0     0  0
  9  6  1  0     0  0
  4 10  1  1     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14  3  2  0     0  0
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 16  3  1  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20  8  1  0     0  0
 21  1  2  0     0  0
 22  5  2  0     0  0
  6 23  1  1     0  0
 24  7  2  0     0  0
 25  8  2  0     0  0
 20 26  1  1     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29 20  1  0     0  0
 30 18  1  0     0  0
 31 23  1  0     0  0
 32 26  1  0     0  0
 33  2  1  0     0  0
 34 16  1  0     0  0
 35 19  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 27  1  0     0  0
 39 31  2  0     0  0
 40 31  1  0     0  0
 41 32  2  0     0  0
 42 32  1  0     0  0
 43 34  2  0     0  0
 44 43  1  0     0  0
 45 39  1  0     0  0
 46 40  2  0     0  0
 47 41  1  0     0  0
 48 42  2  0     0  0
 49 46  1  0     0  0
 50 48  1  0     0  0
 45 49  2  0     0  0
 19 11  1  0     0  0
 35 44  2  0     0  0
 47 50  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.22914798835786

><pIC50 value against TTDC00082>
5.49485002168009

$$$$

          11280715522D 1   1.00000     0.00000     0

 69 73  0     1  0            999 V2000
    7.0856  -22.8952    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7946  -22.4662    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5388  -23.6886    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5190  -22.8610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7748  -21.6385    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4796  -21.2097    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4598  -20.3820    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2040  -21.6044    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2238  -22.4321    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9524  -22.8267    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6374  -21.5701    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6572  -22.3978    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9722  -23.6544    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7164  -24.8769    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6966  -24.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4014  -23.6202    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1258  -24.0150    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1456  -24.8427    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4408  -25.2715    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3816  -22.7926    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.9067  -23.7544    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1918  -24.1706    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4732  -22.9318    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4732  -23.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1918  -24.9949    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4732  -26.2352    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4733  -25.4107    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7613  -24.9985    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0483  -25.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0478  -26.2344    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7602  -26.6471    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6670  -26.6505    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7578  -24.1712    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0436  -23.7555    0.0000 C   0  0  1  0  0  0           0  0  0
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   -0.0436  -22.9326    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6739  -21.6932    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6718  -22.5161    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3885  -22.9307    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1020  -22.5196    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1035  -21.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3874  -21.2821    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5717  -19.8530    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8663  -20.2782    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8849  -21.1025    0.0000 C   0  0  0  0  0  0           0  0  0
 19 14  1  0     0  0
  4  9  1  0     0  0
 12 20  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  4  3  2  0     0  0
  2  5  1  1     0  0
  5  6  1  0     0  0
 23 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 21 28  2  0     0  0
 21  1  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 12 11  2  0     0  0
 10 13  1  6     0  0
 13 15  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 32 41  1  0     0  0
 44 52  1  0     0  0
 55 56  1  0     0  0
 59 22  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 32 31  2  0     0  0
 30 33  1  6     0  0
 33 35  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 38 40  1  0     0  0
 41 42  1  0     0  0
 42 44  1  0     0  0
 44 43  2  0     0  0
 42 45  1  6     0  0
 45 47  1  0     0  0
 46 47  2  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 50  1  0     0  0
 50 51  2  0     0  0
 51 46  1  0     0  0
 52 53  1  0     0  0
 53 55  1  0     0  0
 55 54  2  0     0  0
 56 57  1  0     0  0
 57 59  1  0     0  0
 59 58  2  0     0  0
 57 60  1  1     0  0
 60 62  1  0     0  0
 61 62  2  0     0  0
 62 64  1  0     0  0
 63 61  1  0     0  0
 65 63  1  0     0  0
 64 65  2  0     0  0
 65 66  1  0     0  0
 66 67  2  0     0  0
 67 68  1  0     0  0
 68 69  2  0     0  0
 69 64  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.58502665202918

><pIC50 value against TTDC00082>
7.0087739243075

$$$$

  CDK    9/16/09,10:4

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.6098    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6765    0.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766   -1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2524   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7651   -2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596    0.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750   -0.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6798   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4024   -0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6620    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5179    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7902    0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696    1.5959    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 11 20  1  1  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  7 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  5  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  ISO  1  30 125
M  END

><pIC50 value against TTDS00043>
9

><pIC50 value against TTDC00082>
6.76

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.6500   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8250   -0.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0375   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6875    0.9333    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4417   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.6000   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.8167   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.8042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.6125   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  6     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  5  2  0     0  0
  3 16  1  1     0  0
 17 10  2  0     0  0
 18 12  1  0     0  0
  8 19  1  1     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 21  2  0     0  0
 23 24  1  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 23  2  0     0  0
 33 22  1  0     0  0
 34 31  1  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
  8 11  1  0     0  0
 35 39  2  0     0  0
 37 38  1  0     0  0
 22 32  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.34678748622466

><pIC50 value against TTDC00082>
8

$$$$

          11280715272D 1   1.00000     0.00000     0

 67 70  0     1  0            999 V2000
    3.0750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9500   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -0.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -0.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3083   -0.5792    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1833   -0.0792    0.0000 C   0  0  2  0  0  0           0  0  0
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   -3.1833    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.5667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.5333    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.5333    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.3792    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 18  1  0     0  0
  5  1  1  0     0  0
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  7 13  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13 26  1  0     0  0
 14  2  1  0     0  0
 11 15  1  6     0  0
 16 24  1  0     0  0
 17 10  1  0     0  0
  5 18  1  6     0  0
 19  5  1  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 38  1  0     0  0
 25 21  2  0     0  0
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 27  7  1  0     0  0
 28  1  2  0     0  0
 29  3  2  0     0  0
 30  6  2  0     0  0
 31  7  2  0     0  0
 17 32  1  1     0  0
 33 16  2  0     0  0
 34 20  2  0     0  0
 27 35  1  1     0  0
 36 22  2  0     0  0
 37 23  2  0     0  0
 38 23  1  0     0  0
 39 20  1  0     0  0
 40 35  1  0     0  0
 41 27  1  0     0  0
 42 49  1  0     0  0
 43 22  1  0     0  0
 44 32  1  0     0  0
 45  2  1  0     0  0
 46 40  2  0     0  0
 47 40  1  0     0  0
 48 46  1  0     0  0
 49 47  2  0     0  0
 50 42  1  0     0  0
 14 51  1  1     0  0
 52 21  1  0     0  0
 26 53  1  6     0  0
 54 25  1  0     0  0
 55 44  2  0     0  0
 56 44  1  0     0  0
 57 51  1  0     0  0
 58 53  1  0     0  0
 59 57  1  0     0  0
 60 58  1  0     0  0
 61 52  2  0     0  0
 62 59  1  0     0  0
 63 60  1  0     0  0
 64 61  1  0     0  0
 65 56  2  0     0  0
 66 55  1  0     0  0
 67 65  1  0     0  0
 25  9  1  0     0  0
 54 64  2  0     0  0
 67 66  2  0     0  0
 42 48  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.22184874961636

><pIC50 value against TTDC00082>
5.4089353929735

$$$$

          11280715022D 1   1.00000     0.00000     0

 47 49  0     1  0            999 V2000
    0.1292   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -6.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -6.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4042   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.1917   -8.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
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    0.6542  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583  -10.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 15  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 10 13  1  6     0  0
 14  9  1  0     0  0
  5 15  1  6     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18  4  1  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22  1  2  0     0  0
 23  3  2  0     0  0
 24  6  2  0     0  0
 14 25  1  1     0  0
 26 17  2  0     0  0
 27 19  2  0     0  0
 28 20  2  0     0  0
 29 17  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32  2  1  0     0  0
 33 34  1  0     0  0
 34 20  1  0     0  0
 12 35  1  1     0  0
 36 18  1  0     0  0
 37 21  1  0     0  0
 38 31  2  0     0  0
 39 31  1  0     0  0
 40 35  1  0     0  0
 41 40  1  0     0  0
 42 36  2  0     0  0
 43 41  1  0     0  0
 44 42  1  0     0  0
 45 39  2  0     0  0
 46 38  1  0     0  0
 47 45  1  0     0  0
 21  8  1  0     0  0
 44 37  2  0     0  0
 46 47  2  0     0  0
M  END

><pIC50 value against TTDS00043>
8.47625353318844

><pIC50 value against TTDC00082>
7.74472749489669

$$$$

          11280715392D 1   1.00000     0.00000     0

 56 60  0     1  0            999 V2000
  -14.2750    7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    8.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4750    7.5208    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.3667    8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.9917    5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.8667    5.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1708    8.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -9.0750    7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2792    7.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8792    7.5042    0.0000 C   0  0  1  0  0  0           0  0  0
  -14.4208    6.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8917    6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.6750    7.5583    0.0000 C   0  0  1  0  0  0           0  0  0
   -7.7667    8.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0292    8.2250    0.0000 C   0  0  2  0  0  0           0  0  0
  -11.6875    6.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417    9.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.6167    8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.9667    8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    8.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3208    7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958    5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  -16.6167    7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    7.4458    0.0000 C   0  0  0  0  0  0           0  0  0
  -13.0083    3.8208    0.0000 O   0  0  0  0  0  0           0  0  0
  -13.8542    5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.4833    6.3208    0.0000 O   0  0  0  0  0  0           0  0  0
  -10.3625    9.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5625    9.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.7625    9.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0833   10.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2083    4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
  -14.3125    3.0833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9917   10.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2208    8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2292    5.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.0583   10.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6333    9.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  -16.0625    9.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    5.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  -18.0917    7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.3250    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.3583    2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.3458    3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5083    7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.3625    9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0458   12.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  -17.5542    9.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    5.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  -18.5542    8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.3375   12.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.6542   10.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.6417   12.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3 14  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  7  1  6     0  0
 11  1  2  0     0  0
 12 10  1  0     0  0
 13 19  1  0     0  0
 14  8  1  1     0  0
 15  9  1  6     0  0
 13 16  1  1     0  0
 17 15  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 21  1  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25  5  1  0     0  0
 26  5  2  0     0  0
 27  3  2  0     0  0
 28  4  2  0     0  0
 29  2  2  0     0  0
 30 14  1  0     0  0
 31 17  2  0     0  0
 32 22  2  0     0  0
 33 25  1  0     0  0
 34 17  1  0     0  0
 35 24  1  0     0  0
 36 22  1  0     0  0
 37 30  1  0     0  0
 38 20  2  0     0  0
 39 18  2  0     0  0
 40 38  1  0     0  0
 41 24  2  0     0  0
 42 23  2  0     0  0
 43 35  1  0     0  0
 44 33  1  0     0  0
 45 33  1  0     0  0
 46 33  1  0     0  0
 47 35  2  0     0  0
 48 37  2  0     0  0
 49 37  1  0     0  0
 50 39  1  0     0  0
 51 41  1  0     0  0
 52 42  1  0     0  0
 53 47  1  0     0  0
 54 49  2  0     0  0
 55 48  1  0     0  0
 56 54  1  0     0  0
 23  6  1  0     0  0
 50 52  2  0     0  0
 56 55  2  0     0  0
 43 40  2  0     0  0
 51 53  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.14874165128093

><pIC50 value against TTDC00082>
5.61978875828839

$$$$

          11280715152D 1   1.00000     0.00000     0

 43 49  0     1  0            999 V2000
    5.9042   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -6.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3292   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750   -4.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1500   -5.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9125   -9.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -7.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -8.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -5.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -3.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1250   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -8.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6125   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -5.8000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2875   -5.8000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8625   -3.1750    0.0000 H   0  0  0  0  0  0           0  0  0
    4.0000   -4.0667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
 27 16  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 22  1  0     0  0
 31  2  1  0     0  0
 32 13  2  0     0  0
 33 17  2  0     0  0
 34 25  2  0     0  0
 35 28  2  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 38 36  2  0     0  0
 39 35  1  0     0  0
  7 40  1  6     0  0
 15 41  1  1     0  0
 16 42  1  6     0  0
  6 43  1  1     0  0
  8 17  1  0     0  0
 33 38  1  0     0  0
 15 21  1  0     0  0
 16 18  1  0     0  0
 25 28  1  0     0  0
 15 27  1  0     0  0
 39 37  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.39577394691553

><pIC50 value against TTDC00082>
5.62782471388494

$$$$

  CDK    9/16/09,9:48

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3826  -12.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6137  -12.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4398  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8517  -12.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -12.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0875  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -13.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8517  -13.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -14.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646  -14.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0827  -14.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0306  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560  -13.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3720  -14.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6571  -14.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6571  -13.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9423  -14.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8576  -15.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0485  -15.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366  -16.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127  -16.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008  -15.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127  -14.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366  -14.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889  -14.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1242  -15.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9039  -14.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4870  -15.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2313  -16.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4389  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558  -15.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 17 25  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00043>
6.77211329538633

><pIC50 value against TTDC00082>
7.98296666070122

$$$$

          11280715142D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    2.5667   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5500   -2.9000    0.0000 C   0  0  1  0  0  0           0  0  0
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    0.4375   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.6000   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1375   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15 34  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24  4  1  0     0  0
 25  4  2  0     0  0
 26  3  2  0     0  0
 27  2  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 51  1  0     0  0
 35 17  1  0     0  0
 36 23  1  0     0  0
 37 43  1  0     0  0
 38 20  1  0     0  0
 39 29  1  0     0  0
 40 37  1  0     0  0
 41 36  2  0     0  0
 42 36  1  0     0  0
 43 42  2  0     0  0
 44 41  1  0     0  0
 45 18  1  0     0  0
 21 46  1  6     0  0
 47 22  1  0     0  0
 48 33  1  0     0  0
 49 33  1  0     0  0
 50 33  1  0     0  0
 51 55  1  0     0  0
 52 39  1  0     0  0
 53 39  2  0     0  0
 54 46  1  0     0  0
 55 54  1  0     0  0
 56 45  2  0     0  0
 57 56  1  0     0  0
 58 53  1  0     0  0
 59 52  2  0     0  0
 60 58  2  0     0  0
  6 22  1  0     0  0
 57 47  2  0     0  0
 37 44  2  0     0  0
 60 59  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.11350927482752

><pIC50 value against TTDC00082>
7.22184874961636

$$$$

  SciTegic01161211262D

 36 39  0  0  0  0            999 V2000
   11.7152  -14.8041    0.0000 C   0  0
   11.7141  -15.6315    0.0000 C   0  0
   12.4289  -16.0444    0.0000 C   0  0
   13.1453  -15.6310    0.0000 C   0  0
   13.1425  -14.8005    0.0000 C   0  0
   12.4271  -14.3914    0.0000 C   0  0
   13.8605  -16.0424    0.0000 C   0  0
   14.5743  -15.6288    0.0000 C   0  0  2  0  0  0
   15.2894  -16.0402    0.0000 N   0  0
   14.5730  -14.8038    0.0000 C   0  0
   16.0032  -15.6265    0.0000 C   0  0
   16.7183  -16.0379    0.0000 C   0  0
   16.0019  -14.8015    0.0000 O   0  0
   16.7152  -16.8636    0.0000 C   0  0
   17.4295  -17.2749    0.0000 C   0  0
   18.1443  -16.8612    0.0000 C   0  0
   18.1403  -16.0319    0.0000 C   0  0
   17.4255  -15.6244    0.0000 C   0  0
   15.2874  -14.3871    0.0000 O   0  0
   13.8585  -14.3893    0.0000 O   0  0
   16.0002  -17.2751    0.0000 N   0  0
   15.9991  -18.1001    0.0000 S   0  0
   15.2840  -18.5117    0.0000 C   0  0
   14.5738  -18.0963    0.0000 C   0  0
   13.8593  -18.5072    0.0000 C   0  0
   13.8577  -19.3331    0.0000 C   0  0
   15.2883  -19.3331    0.0000 C   0  0
   14.5786  -19.7459    0.0000 C   0  0
   14.7518  -20.5484    0.0000 N   0  0
   15.5687  -20.6317    0.0000 S   0  0
   15.9001  -19.8806    0.0000 N   0  0
   16.7083  -17.6833    0.0000 O   0  0
   16.2083  -18.8958    0.0000 O   0  0
   11.0007  -14.3918    0.0000 F   0  0
   12.4246  -13.5664    0.0000 Br  0  0
   18.8599  -17.2716    0.0000 I   0  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
  4  5  1  0
 10 19  1  0
 10 20  2  0
  8 10  1  1
 14 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 14 15  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
  3  4  2  0
 22 32  2  0
 15 16  2  0
 22 33  2  0
  7  8  1  0
  1 34  1  0
 16 17  1  0
  6 35  1  0
 16 36  1  0
M  END

><pIC50 value against TTDS00043>
8.3

><pIC50 value against TTDC00082>
6.8

$$$$

          11280715302D 1   1.00000     0.00000     0

 49 51  0     0  0            999 V2000
    3.7042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5000   -5.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3542   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.8042   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -1.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 19  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 17  2  0     0  0
 22  4  1  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25  2  2  0     0  0
 26  5  2  0     0  0
 27 15  1  0     0  0
 28 16  2  0     0  0
 29 20  2  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 32 19  1  0     0  0
 33 20  1  0     0  0
 34 27  1  0     0  0
 35 37  1  0     0  0
 36 17  1  0     0  0
 37 32  1  0     0  0
 38 21  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 30  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 34  1  0     0  0
 45 36  2  0     0  0
 46 45  1  0     0  0
 47 44  2  0     0  0
 48 43  1  0     0  0
 49 47  1  0     0  0
  6 21  1  0     0  0
 46 38  2  0     0  0
 48 49  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.60205999132796

><pIC50 value against TTDC00082>
5.74472749489669

$$$$

          11280715012D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    0.6917   -3.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -4.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8750   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7250   -1.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7125   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.4917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -6.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2208   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.0458    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  8  2  0     0  0
  5  2  2  0     0  0
  6 17  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
  9 14  1  1     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17 24  2  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 22  3  2  0     0  0
 23 12  2  0     0  0
 24 26  1  0     0  0
 10 25  1  1     0  0
 26 18  1  0     0  0
 27 16  2  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 21  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 26  2  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 25  1  0     0  0
 38 25  2  0     0  0
 39 30  1  0     0  0
 40 38  1  0     0  0
 41 37  2  0     0  0
 42 40  2  0     0  0
 10 13  1  0     0  0
 29 19  2  0     0  0
 41 42  1  0     0  0
 31 17  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00043>
9.09151498112135

><pIC50 value against TTDC00082>
6.20760831050175

$$$$

  SciTegic10121214042D

 33 37  0  0  0  0            999 V2000
    7.4310   -7.5862    0.0000 N   0  0
    6.6264   -7.7758    0.0000 C   0  0
    7.7816   -6.8333    0.0000 C   0  0  1  0  0  0
    6.6092   -5.9137    0.0000 N   0  0
    7.4195   -6.0920    0.0000 C   0  0
    9.8505   -7.5344    0.0000 C   0  0
    5.9713   -7.2644    0.0000 C   0  0
    5.9713   -6.4310    0.0000 C   0  0
   10.3965   -8.1609    0.0000 N   0  0
    8.6092   -6.8275    0.0000 N   0  0
    9.0230   -7.5402    0.0000 C   0  0
    6.6206   -8.5919    0.0000 C   0  0
   10.2930   -6.8275    0.0000 C   0  0
   11.1551   -7.8448    0.0000 C   0  0
   11.0919   -7.0230    0.0000 C   0  0
    7.9310   -5.4368    0.0000 O   0  0
    7.3275   -9.0172    0.0000 C   0  0
    8.6206   -8.2586    0.0000 O   0  0
    6.4310   -5.1092    0.0000 C   0  0
    8.0402   -8.6092    0.0000 F   0  0
    5.2471   -7.6781    0.0000 C   0  0
    5.2471   -6.0172    0.0000 C   0  0
    5.8965   -9.0057    0.0000 C   0  0
   11.8965   -8.1954    0.0000 C   0  0
   11.7643   -6.5575    0.0000 C   0  0
    7.3161   -9.8333    0.0000 C   0  0
    4.5402   -7.2644    0.0000 C   0  0
    5.8851   -9.8333    0.0000 C   0  0
    4.5402   -6.4310    0.0000 C   0  0
   12.5057   -6.9023    0.0000 C   0  0
   12.5747   -7.7299    0.0000 C   0  0
    6.6034  -10.2471    0.0000 C   0  0
    8.2630   -6.1633    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6 11  1  0
  7  2  1  0
  8  7  1  0
  9  6  1  0
  3 10  1  1
 11 10  1  0
 12  2  1  0
 13  6  2  0
 14  9  1  0
 15 13  1  0
 16  5  2  0
 17 12  1  0
 18 11  2  0
 19  4  1  0
 20 17  1  0
 21  7  2  0
 22  8  2  0
 23 12  2  0
 24 14  1  0
 25 15  1  0
 26 17  2  0
 27 21  1  0
 28 23  1  0
 29 27  2  0
 30 25  2  0
 31 24  2  0
 32 28  2  0
  4  8  1  0
 32 26  1  0
 29 22  1  0
 14 15  2  0
 30 31  1  0
  3 33  1  6
M  END

><pIC50 value against TTDS00043>
7.55284196865778

><pIC50 value against TTDC00082>
6.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    2.9250   -1.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7000   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -0.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    0.2083    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
  3 14  1  1     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17 10  2  0     0  0
 18 12  1  0     0  0
  8 19  1  1     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 30  1  0     0  0
 30 18  2  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 29  2  0     0  0
 37 28  1  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 38  2  0     0  0
  8 11  1  0     0  0
 26 24  2  0     0  0
 39 40  1  0     0  0
 28 36  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.69250396208679

><pIC50 value against TTDC00082>
8.55284196865778

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    3.7042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7167   -4.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -3.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3708   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -8.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -3.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7417   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 14 18  1  1     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 17  2  0     0  0
 22 34  1  0     0  0
 23  7  1  0     0  0
 24  1  2  0     0  0
  5 25  1  6     0  0
 26  7  2  0     0  0
 27  6  2  0     0  0
 28  8  2  0     0  0
 29 16  2  0     0  0
 30 19  2  0     0  0
 31 22  2  0     0  0
 32 23  1  0     0  0
 33 16  1  0     0  0
 34 53  1  0     0  0
 35 22  1  0     0  0
 36 43  1  0     0  0
 37 41  1  0     0  0
 38 19  1  0     0  0
 39 25  1  0     0  0
 40  2  1  0     0  0
 41 35  1  0     0  0
 42 44  1  0     0  0
 43 45  2  0     0  0
 44 37  2  0     0  0
 45 37  1  0     0  0
 46 36  1  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 21  1  0     0  0
 50 32  1  0     0  0
 51 32  1  0     0  0
 52 32  1  0     0  0
 53 57  1  0     0  0
 54 39  2  0     0  0
 55 39  1  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
 61 62  2  0     0  0
 10 21  1  0     0  0
 49 59  2  0     0  0
 42 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.44369749923271

><pIC50 value against TTDC00082>
7.52287874528034

$$$$

  SciTegic01161211262D

 77 80  0  0  0  0            999 V2000
    2.2417   -2.1042    0.0000 S   0  0
    7.5250   -8.5292    0.0000 C   0  0
   12.1750   -6.7375    0.0000 C   0  0
    7.8167   -6.6292    0.0000 C   0  0
    1.3625   -6.8042    0.0000 C   0  0
   -0.7708   -6.3042    0.0000 C   0  0
    9.9500   -7.1292    0.0000 C   0  0
    8.5875   -9.3375    0.0000 N   0  0
   12.8792   -7.1667    0.0000 N   0  0
   10.6792   -6.7417    0.0000 N   0  0
   11.3792   -7.1792    0.0000 C   0  0  1  0  0  0
    8.3542   -8.5417    0.0000 C   0  0
    8.5167   -7.0750    0.0000 N   0  0
    2.0917   -6.4167    0.0000 N   0  0
   11.3500   -8.0042    0.0000 C   0  0
    7.0875   -7.0167    0.0000 C   0  0  1  0  0  0
   -0.0708   -6.7500    0.0000 N   0  0
    0.6625   -6.3625    0.0000 C   0  0  1  0  0  0
    3.5250   -6.4667    0.0000 C   0  0
    7.2542   -9.3042    0.0000 C   0  0
    7.0542   -7.8500    0.0000 C   0  0
    6.3875   -6.5792    0.0000 N   0  0
   11.5375   -8.8125    0.0000 C   0  0
   13.6042   -6.7792    0.0000 C   0  0  2  0  0  0
    5.6542   -6.9667    0.0000 C   0  0
    4.2250   -6.9125    0.0000 N   0  0
    9.2500   -6.6875    0.0000 C   0  0  1  0  0  0
    2.9542   -1.6875    0.0000 O   0  0
    2.6167   -2.8417    0.0000 O   0  0
    7.9042   -9.8042    0.0000 C   0  0
    2.7917   -6.8542    0.0000 C   0  0  2  0  0  0
    1.4167   -2.1042    0.0000 O   0  0
    2.2417   -1.2792    0.0000 O   0  0
   14.3125   -7.2167    0.0000 N   0  0
   -1.5000   -6.6917    0.0000 O   0  0
   15.0417   -6.8292    0.0000 C   0  0
   -0.7375   -5.4792    0.0000 O   0  0
   12.2042   -5.9125    0.0000 O   0  0
    1.3292   -7.6292    0.0000 O   0  0
    7.8542   -5.8042    0.0000 O   0  0
    9.9167   -7.9542    0.0000 O   0  0
    0.6917   -5.5292    0.0000 C   0  0
    3.5542   -5.6417    0.0000 O   0  0
   10.9375   -9.3792    0.0000 O   0  0
    5.6250   -7.7917    0.0000 O   0  0
   15.7417   -7.2667    0.0000 O   0  0
   -2.1958   -6.2500    0.0000 C   0  0
    4.9542   -6.5250    0.0000 C   0  0
   13.6042   -5.9500    0.0000 C   0  0
    2.1292   -3.5167    0.0000 C   0  0
    1.1750   -4.8625    0.0000 C   0  0
   12.3292   -9.0500    0.0000 O   0  0
    1.9917   -4.9417    0.0000 C   0  0
    0.8292   -4.1042    0.0000 C   0  0
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    6.4917   -9.6250    0.0000 C   0  0
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    2.7625   -7.6792    0.0000 C   0  0
    7.8042  -10.6292    0.0000 C   0  0
   -2.7833   -5.6625    0.0000 C   0  0
   -2.1625   -5.4250    0.0000 C   0  0
   -2.9250   -6.6292    0.0000 C   0  0
   13.7750   -4.5250    0.0000 C   0  0
   14.9167   -5.3875    0.0000 C   0  0
    9.4542   -5.0792    0.0000 C   0  0
    3.2000   -8.3792    0.0000 C   0  0
    8.9250   -4.4542    0.0000 C   0  0
    2.8167   -9.1125    0.0000 C   0  0
    6.3792  -10.4417    0.0000 C   0  0
    3.0292   -9.9042    0.0000 C   0  0
    9.2000   -3.6750    0.0000 C   0  0
    7.0417  -10.9500    0.0000 C   0  0
   15.4167   -4.7250    0.0000 C   0  0
   14.2667   -3.8667    0.0000 C   0  0
   15.0917   -3.9625    0.0000 C   0  0
  2 21  1  0
  3 11  1  0
  4 16  1  0
  5 18  1  0
  6 17  1  0
  7 27  1  0
  8 12  1  0
  9  3  1  0
 10  7  1  0
 11 10  1  0
 12  2  2  0
 13  4  1  0
 14  5  1  0
 11 15  1  6
 16 22  1  0
 17 18  1  0
 18 42  1  1
 19 31  1  0
 20  2  1  0
 16 21  1  1
 22 25  1  0
 23 15  1  0
 24  9  1  0
 25 48  1  0
 26 19  1  0
 27 13  1  0
 28  1  1  0
 29  1  1  0
 30 20  2  0
 31 14  1  0
 32  1  2  0
 33  1  2  0
 34 24  1  0
 35  6  1  0
 36 34  1  0
 37  6  2  0
 38  3  2  0
 39  5  2  0
 40  4  2  0
 41  7  2  0
 42 51  1  0
 43 19  2  0
 44 23  2  0
 45 25  2  0
 46 36  2  0
 47 35  1  0
 48 26  1  0
 24 49  1  1
 50 29  1  0
 51 54  1  0
 52 23  1  0
 53 55  1  0
 54 56  2  0
 55 50  2  0
 56 50  1  0
 57 49  1  0
 58 20  1  0
 27 59  1  1
 31 60  1  6
 61 30  1  0
 62 47  1  0
 63 47  1  0
 64 47  1  0
 65 57  1  0
 66 57  2  0
 67 59  1  0
 68 60  1  0
 69 67  1  0
 70 68  1  0
 71 58  2  0
 72 70  1  0
 73 69  1  0
 74 71  1  0
 75 66  1  0
 76 65  2  0
 77 75  2  0
 53 51  2  0
 30  8  1  0
 61 74  2  0
 76 77  1  0
M  END

><pIC50 value against TTDS00043>
7

><pIC50 value against TTDC00082>
7

$$$$

          11280715182D 1   1.00000     0.00000     0

 58 61  0     1  0            999 V2000
    8.8875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1625   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.8000    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1417   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1292   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3375   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0000   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3375   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.3000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9875   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1417   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9125   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -6.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5125   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6042   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
  4 11  1  1     0  0
 12 22  1  0     0  0
 13 34  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  3  1  0     0  0
 14 20  1  1     0  0
 21 11  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25  1  2  0     0  0
  5 26  1  6     0  0
 27  6  2  0     0  0
 28  7  2  0     0  0
 29 13  2  0     0  0
 30 15  2  0     0  0
 31 16  2  0     0  0
 32 21  2  0     0  0
 33 23  1  0     0  0
 34 46  1  0     0  0
 35 16  1  0     0  0
 36 15  1  0     0  0
 37 21  1  0     0  0
 38 26  1  0     0  0
 39  2  1  0     0  0
 40 19  1  0     0  0
 41 23  2  0     0  0
 22 42  1  6     0  0
 43 24  1  0     0  0
 44 33  1  0     0  0
 45 33  2  0     0  0
 46 51  1  0     0  0
 47 36  1  0     0  0
 48 38  1  0     0  0
 49 38  2  0     0  0
 50 42  1  0     0  0
 51 50  1  0     0  0
 52 40  2  0     0  0
 53 41  1  0     0  0
 54 52  1  0     0  0
 55 53  2  0     0  0
 56 48  2  0     0  0
 57 49  1  0     0  0
 58 57  2  0     0  0
 58 56  1  0     0  0
  9 24  1  0     0  0
 54 43  2  0     0  0
 55 45  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.2839966563652

><pIC50 value against TTDC00082>
8.4089353929735

$$$$

          11280715162D 1   1.00000     0.00000     0

 43 46  0     1  0            999 V2000
    2.6500   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9875   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -4.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10 13  1  1     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
 15 12  2  0     0  0
 16  6  1  0     0  0
 17  2  2  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20 27  1  0     0  0
 21  6  2  0     0  0
 22  4  2  0     0  0
  5 23  1  6     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 18  1  0     0  0
 29 12  1  0     0  0
 30 23  1  0     0  0
 31 15  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 30  1  0     0  0
 38 30  1  0     0  0
 39 29  2  0     0  0
 40 39  1  0     0  0
 41 36  2  0     0  0
 42 35  1  0     0  0
 43 41  1  0     0  0
 15  8  1  0     0  0
 31 40  2  0     0  0
 28 20  1  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.04000516167158

><pIC50 value against TTDC00082>
6.19382002601611

$$$$

          11280715582D 1   1.00000     0.00000     0

 82 85  0     1  0            999 V2000
    2.4417   -5.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8792   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -1.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4417   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375   -1.7875    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6458   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4750   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -2.1042    0.0000 C   0  0  1  0  0  0           0  0  0
   12.4875   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
   13.2042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2875   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2667   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8750   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2375   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
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   -4.0833   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9250   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1750   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  4  1  0     0  0
 11 15  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
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 16  9  1  0     0  0
 17  7  1  0     0  0
 17 18  1  1     0  0
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 25  6  1  0     0  0
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 33  1  1  0     0  0
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 37  1  2  0     0  0
 38  1  2  0     0  0
 39  2  2  0     0  0
 40  4  2  0     0  0
 41  7  2  0     0  0
 42  8  2  0     0  0
 43  9  2  0     0  0
 44 56  1  0     0  0
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 46 21  2  0     0  0
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 48  1  1  0     0  0
 49 30  2  0     0  0
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 54 24  1  0     0  0
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 59 45  1  0     0  0
 60  3  1  0     0  0
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 22 65  1  6     0  0
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 36 68  1  1     0  0
 69 34  1  0     0  0
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 71 59  1  0     0  0
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 74 72  1  0     0  0
 75 73  1  0     0  0
 76 66  2  0     0  0
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 78 75  1  0     0  0
 79 76  1  0     0  0
 80 71  2  0     0  0
 81 70  1  0     0  0
 82 80  1  0     0  0
 56 61  1  0     0  0
 34 11  1  0     0  0
 69 79  2  0     0  0
 81 82  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.04575749056067

><pIC50 value against TTDC00082>
9.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    2.2417   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6542   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -3.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6042   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  5  2  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 13 19  1  6     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22 16  1  0     0  0
 23  6  2  0     0  0
 24 19  1  0     0  0
 25  7  2  0     0  0
 26  9  2  0     0  0
 27 16  2  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 24  2  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
 34 26  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
 37 32  2  0     0  0
 38 31  1  0     0  0
 39 37  1  0     0  0
  4  7  1  0     0  0
 27 36  1  0     0  0
 35 25  1  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
6

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.9042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -6.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4250   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -6.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9042   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -7.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -4.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.3500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17  3  1  0     0  0
 18  3  1  0     0  0
 19 16  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 12  2  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 17  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
  6 36  1  6     0  0
 24 16  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.06550154875643

><pIC50 value against TTDC00082>
6.31875876262441

$$$$

          11280715412D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    2.4083   -7.1958    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1167   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7208   -7.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -7.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4833   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -8.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -4.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -8.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1708   -8.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -8.3458    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8125   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6833   -9.1458    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3708   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -8.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9000   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -7.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -9.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5083   -9.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -8.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -7.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -7.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8833   -9.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8458   -6.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6583   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4958   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0708   -8.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167  -10.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542  -11.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1333   -5.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750  -11.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292  -10.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583  -11.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8458   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5208  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 17  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 11 13  1  1     0  0
  1 14  1  1     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 21 18  2  0     0  0
 22  2  2  0     0  0
 23  6  2  0     0  0
 24  7  2  0     0  0
 15 25  1  6     0  0
 26 16  2  0     0  0
 27 19  2  0     0  0
 28 20  2  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32  1  1  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 17 35  1  6     0  0
 36 21  1  0     0  0
 37 31  2  0     0  0
 38 31  1  0     0  0
 39 33  2  0     0  0
 40 34  1  0     0  0
 41 35  1  0     0  0
 42 39  1  0     0  0
 43 38  2  0     0  0
 44 37  1  0     0  0
 45 41  1  0     0  0
 46 44  2  0     0  0
 47 40  1  0     0  0
 48 47  1  0     0  0
  8 21  1  0     0  0
 36 42  2  0     0  0
 48 45  1  0     0  0
 43 46  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.82390874094432

><pIC50 value against TTDC00082>
5.65560772631489

$$$$

          11280714552D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8292   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2667    0.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8417    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17  4  1  0     0  0
 18 21  2  0     0  0
 19 13  1  0     0  0
 20  6  1  0     0  0
 21 16  1  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24  7  1  0     0  0
 25  9  2  0     0  0
 26 13  2  0     0  0
 27 20  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
  7  4  1  0     0  0
 26 30  1  0     0  0
 29 24  2  0     0  0
 18 22  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.53760200210104

><pIC50 value against TTDC00082>
5.46852108295775

$$$$

          11280715142D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    1.1542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -1.3125    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
   -0.4500   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -1.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -1.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4500   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000   -1.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7167   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15 34  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23  4  1  0     0  0
 24 15  1  0     0  0
 25  4  2  0     0  0
 26  3  2  0     0  0
 27  2  2  0     0  0
 28  5  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 23  1  0     0  0
 34 46  1  0     0  0
 35 17  1  0     0  0
 36 24  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 36  1  0     0  0
 40 18  1  0     0  0
 21 41  1  6     0  0
 42 22  1  0     0  0
 43 33  1  0     0  0
 44 33  1  0     0  0
 45 33  1  0     0  0
 46 52  1  0     0  0
 47 38  1  0     0  0
 48 38  2  0     0  0
 49 39  2  0     0  0
 50 39  1  0     0  0
 51 41  1  0     0  0
 52 51  1  0     0  0
 53 40  2  0     0  0
 54 53  1  0     0  0
 55 48  1  0     0  0
 56 49  1  0     0  0
 57 50  2  0     0  0
 58 47  2  0     0  0
 59 55  2  0     0  0
 60 57  1  0     0  0
  6 22  1  0     0  0
 54 42  2  0     0  0
 59 58  1  0     0  0
 60 56  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.48148606012211

><pIC50 value against TTDC00082>
6.63827216398241

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   16.8956  -24.7073    0.0000 O   0  0
   16.0698  -24.7073    0.0000 S   0  0
   16.4827  -25.4224    0.0000 O   0  0
   15.3626  -22.6455    0.0000 N   0  0
   16.0771  -22.2315    0.0000 C   0  0
   16.7930  -22.6432    0.0000 C   0  0
   16.0759  -21.4057    0.0000 O   0  0
   16.7898  -23.4697    0.0000 C   0  0
   17.5048  -23.8814    0.0000 C   0  0
   18.2203  -23.4673    0.0000 C   0  0
   18.2163  -22.6372    0.0000 C   0  0
   17.5008  -22.2293    0.0000 C   0  0
   16.0741  -23.8817    0.0000 N   0  0
   15.3573  -25.1194    0.0000 C   0  0
   14.6464  -24.7037    0.0000 C   0  0
   13.9311  -25.1148    0.0000 C   0  0
   13.9296  -25.9416    0.0000 C   0  0
   15.3615  -25.9417    0.0000 C   0  0
   14.6511  -26.3548    0.0000 C   0  0
   14.8246  -27.1581    0.0000 N   0  0
   15.6422  -27.2414    0.0000 S   0  0
   15.9739  -26.4896    0.0000 N   0  0
   18.9367  -23.8782    0.0000 Cl  0  0
   14.6475  -22.2299    0.0000 C   0  0
   13.9343  -22.6428    0.0000 C   0  0
   13.2211  -22.2299    0.0000 C   0  0
   12.5079  -22.6428    0.0000 C   0  0
   11.7942  -22.2287    0.0000 C   0  0
   11.0815  -22.6409    0.0000 C   0  0
   11.0820  -23.4659    0.0000 C   0  0
   11.8012  -23.8768    0.0000 C   0  0
   12.5110  -23.4622    0.0000 C   0  0
 15 16  1  0
  8  9  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  1  0
  3  2  2  0
  9 10  2  0
  5  6  1  0
 10 11  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 11 12  2  0
 10 23  1  0
 12  6  1  0
  4 24  1  0
  5  7  2  0
 24 25  1  0
  8 13  1  0
 25 26  1  0
 13  2  1  0
 26 27  1  0
  2  1  2  0
 27 28  2  0
  2 14  1  0
 28 29  1  0
  6  8  2  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  4  5  1  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDS00043>
6

><pIC50 value against TTDC00082>
5.7

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.2125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2500   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -8.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 41  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24 33  2  0     0  0
 25 23  2  0     0  0
 26  4  1  0     0  0
 27  4  2  0     0  0
 28 39  2  0     0  0
 29  3  2  0     0  0
 30  2  2  0     0  0
 31  5  2  0     0  0
 32 15  1  0     0  0
 33 38  1  0     0  0
 34 16  2  0     0  0
 35 19  2  0     0  0
 36 21  2  0     0  0
 37 26  1  0     0  0
 38 25  1  0     0  0
 39 44  1  0     0  0
 40 16  1  0     0  0
 41 53  1  0     0  0
 42 19  1  0     0  0
 43 24  1  0     0  0
 44 38  2  0     0  0
 45 32  1  0     0  0
 46 28  1  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 22  1  0     0  0
 50 37  1  0     0  0
 51 37  1  0     0  0
 52 37  1  0     0  0
 53 57  1  0     0  0
 54 45  2  0     0  0
 55 45  1  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  2  0     0  0
 61 54  1  0     0  0
 62 60  1  0     0  0
  6 22  1  0     0  0
 49 59  2  0     0  0
 61 62  2  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.1249387366083

><pIC50 value against TTDC00082>
7.48148606012211

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.9292   -1.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -0.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -4.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2000   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  4  7  1  1     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
  8 15  1  1     0  0
 16  5  2  0     0  0
  3 17  1  1     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 28  2  0     0  0
 36 26  1  0     0  0
 37 27  1  0     0  0
 38 33  1  0     0  0
 39 34  2  0     0  0
 40 39  1  0     0  0
  8 11  1  0     0  0
 38 40  2  0     0  0
 25 26  2  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.72124639904717

><pIC50 value against TTDC00082>
8.95860731484177

$$$$

          11280715022D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
    3.7042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7167   -4.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -3.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3708   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1167   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -8.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -3.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7417   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7 15  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 14 18  1  1     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 36  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25 23  2  0     0  0
 26  1  2  0     0  0
  5 27  1  6     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
 30  8  2  0     0  0
 31 16  2  0     0  0
 32 19  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 16  1  0     0  0
 36 53  1  0     0  0
 37 25  1  0     0  0
 38 45  2  0     0  0
 39 19  1  0     0  0
 40 27  1  0     0  0
 41  2  1  0     0  0
 42 38  1  0     0  0
 43 37  1  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 43  2  0     0  0
 47 17  1  0     0  0
 20 48  1  6     0  0
 49 22  1  0     0  0
 50 34  1  0     0  0
 51 34  1  0     0  0
 52 34  1  0     0  0
 53 57  1  0     0  0
 54 40  1  0     0  0
 55 40  2  0     0  0
 56 48  1  0     0  0
 57 56  1  0     0  0
 58 47  2  0     0  0
 59 58  1  0     0  0
 60 55  1  0     0  0
 61 54  2  0     0  0
 62 60  2  0     0  0
 61 62  1  0     0  0
 10 22  1  0     0  0
 49 59  2  0     0  0
 46 38  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
7.82390874094432

$$$$

  SciTegic10121214042D

 34 37  0  0  0  0            999 V2000
    6.5884   -7.5623    0.0000 N   0  0
    5.7806   -7.7514    0.0000 C   0  0
    6.9322   -6.8119    0.0000 C   0  0  1  0  0  0
    5.7749   -5.8952    0.0000 N   0  0
    6.5712   -6.0728    0.0000 C   0  0
    5.1275   -7.2415    0.0000 C   0  0
    5.1275   -6.4108    0.0000 C   0  0
    7.7571   -6.8061    0.0000 N   0  0
    5.7806   -8.5649    0.0000 C   0  0
    8.1810   -7.5165    0.0000 C   0  0
    9.0060   -7.5108    0.0000 C   0  0
    7.0869   -5.4197    0.0000 O   0  0
    6.4853   -8.9888    0.0000 C   0  0
   11.4810   -7.4822    0.0000 C   0  0
   10.6560   -7.4993    0.0000 C   0  0
    7.7743   -8.2326    0.0000 O   0  0
    9.4071   -6.7947    0.0000 C   0  0
    9.4243   -8.2212    0.0000 C   0  0
   10.2493   -8.2154    0.0000 C   0  0
   10.2321   -6.7775    0.0000 C   0  0
    5.5916   -5.0932    0.0000 C   0  0
    7.2014   -8.5821    0.0000 F   0  0
    4.4171   -7.6540    0.0000 C   0  0
    4.4171   -5.9983    0.0000 C   0  0
    5.0588   -8.9774    0.0000 C   0  0
   11.8992   -8.1982    0.0000 C   0  0
   11.8820   -6.7717    0.0000 C   0  0
   12.2773   -7.6998    0.0000 C   0  0
    6.4795   -9.8024    0.0000 C   0  0
    3.7010   -7.2415    0.0000 C   0  0
    5.0530   -9.8024    0.0000 C   0  0
    3.7010   -6.4108    0.0000 C   0  0
    5.7634  -10.2149    0.0000 C   0  0
    7.4335   -6.1130    0.0000 H   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  3  8  1  1
  9  2  1  0
 10  8  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 15  1  0
 15 19  2  0
 16 10  2  0
 17 11  1  0
 18 11  2  0
 19 18  1  0
 20 17  2  0
 21  4  1  0
 22 13  1  0
 23  6  2  0
 24  7  2  0
 25  9  2  0
 26 14  1  0
 27 14  1  0
 28 14  1  0
 29 13  2  0
 30 23  1  0
 31 25  1  0
 32 30  2  0
 33 31  2  0
  4  7  1  0
 29 33  1  0
 32 24  1  0
 15 20  1  0
  3 34  1  6
M  END

><pIC50 value against TTDS00043>
5.61978875828839

><pIC50 value against TTDC00082>
5.09691001300806

$$$$

  SciTegic01161211252D

 77 80  0  0  0  0            999 V2000
    2.2417   -2.1042    0.0000 S   0  0
    7.5250   -8.5292    0.0000 C   0  0
   12.1750   -6.7375    0.0000 C   0  0
    7.8167   -6.6292    0.0000 C   0  0
    1.3625   -6.8042    0.0000 C   0  0
   -0.7708   -6.3042    0.0000 C   0  0
    9.9500   -7.1292    0.0000 C   0  0
    8.5875   -9.3375    0.0000 N   0  0
   12.8792   -7.1667    0.0000 N   0  0
   10.6792   -6.7417    0.0000 N   0  0
   11.3792   -7.1792    0.0000 C   0  0  1  0  0  0
    8.3542   -8.5417    0.0000 C   0  0
    8.5167   -7.0750    0.0000 N   0  0
    2.0917   -6.4167    0.0000 N   0  0
   11.3500   -8.0042    0.0000 C   0  0
    7.0875   -7.0167    0.0000 C   0  0  2  0  0  0
   -0.0708   -6.7500    0.0000 N   0  0
    0.6625   -6.3625    0.0000 C   0  0  1  0  0  0
    3.5250   -6.4667    0.0000 C   0  0
    7.2542   -9.3042    0.0000 C   0  0
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 29  1  1  0
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 33  1  2  0
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 35  6  1  0
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 38  3  2  0
 39  5  2  0
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 41  7  2  0
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 75 66  1  0
 76 65  2  0
 77 75  2  0
 53 51  2  0
 30  8  1  0
 61 74  2  0
 76 77  1  0
M  END

><pIC50 value against TTDS00043>
7.52287874528034

><pIC50 value against TTDC00082>
7.52287874528034

$$$$

          11280715022D 1   1.00000     0.00000     0

 59 62  0     1  0            999 V2000
    3.9167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4917   -4.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  1  2  0     0  0
 11  3  1  0     0  0
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 28  4  2  0     0  0
 29  2  2  0     0  0
 30  3  2  0     0  0
 31  5  2  0     0  0
 15 32  1  6     0  0
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 37 20  2  0     0  0
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 41 50  1  0     0  0
 42 20  1  0     0  0
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 44 17  1  0     0  0
 21 45  1  6     0  0
 46 26  1  0     0  0
 47 39  1  0     0  0
 48 39  1  0     0  0
 49 39  1  0     0  0
 50 54  1  0     0  0
 51 43  2  0     0  0
 52 43  1  0     0  0
 53 45  1  0     0  0
 54 53  1  0     0  0
 55 44  2  0     0  0
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 58 51  1  0     0  0
 59 57  1  0     0  0
  6 26  1  0     0  0
 46 56  2  0     0  0
 33 36  2  0     0  0
 58 59  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.07572071393812

><pIC50 value against TTDC00082>
7.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    4.0000   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
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    0.9875   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.3542   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3458   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5000   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5333   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12  3  2  0     0  0
  4 13  1  6     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 23  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 17 11  1  0     0  0
 20 26  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00043>
5.24412514432751

><pIC50 value against TTDC00082>
5.69897000433602

$$$$

          11280715012D 1   1.00000     0.00000     0

 55 59  0     1  0            999 V2000
   -0.1125   -9.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7833   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1125   -9.8375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6000  -10.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -8.1000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7417   -9.8292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292  -10.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -9.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9208   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.2833   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5083   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8375   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3292   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250  -10.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6167  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5625   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625   -8.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167  -14.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042  -13.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250  -11.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458  -11.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375  -12.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125  -14.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917  -13.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10 19  1  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 11 15  1  6     0  0
 16 10  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
  8 19  1  1     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 20  2  0     0  0
  9 23  1  1     0  0
 24 13  1  0     0  0
 25  7  2  0     0  0
 26 13  2  0     0  0
 27 18  2  0     0  0
 28 21  2  0     0  0
 29 24  1  0     0  0
 30 21  1  0     0  0
 31 18  1  0     0  0
 32 23  1  0     0  0
  6 33  1  6     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 36 20  1  0     0  0
 37 22  1  0     0  0
 38 29  1  0     0  0
 39 29  1  0     0  0
 40 29  1  0     0  0
 41 32  1  0     0  0
 42 32  2  0     0  0
 43 35  1  0     0  0
 44 35  2  0     0  0
 45 33  1  0     0  0
 46 45  1  0     0  0
 47 36  2  0     0  0
 48 46  1  0     0  0
 49 47  1  0     0  0
 50 42  1  0     0  0
 51 41  2  0     0  0
 52 43  2  0     0  0
 53 44  1  0     0  0
 54 50  2  0     0  0
 55 53  2  0     0  0
  4  5  1  0     0  0
 14 22  1  0     0  0
 37 49  2  0     0  0
 51 54  1  0     0  0
 55 52  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72561120444962

><pIC50 value against TTDC00082>
7.43533393574791

$$$$

          11280715142D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    5.7125   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9000   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9542   -5.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1792   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7167   -9.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2000   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7000   -5.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9292   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -8.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4250   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -6.4000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0917   -6.4000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6667   -3.7750    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8042   -4.6667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  3  2  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 28  1  0     0  0
 26 36  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 26  2  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32  2  1  0     0  0
 33 25  1  0     0  0
 34 12  2  0     0  0
 35 16  2  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 38  2  0     0  0
  5 40  1  6     0  0
 15 41  1  1     0  0
 14 42  1  6     0  0
  6 43  1  1     0  0
  7 16  1  0     0  0
 35 39  1  0     0  0
 14 20  1  0     0  0
 19 15  1  0     0  0
 25 27  2  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.93930215964639

><pIC50 value against TTDC00082>
5.50570623133467

$$$$

          11280715022D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    2.5000    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4625   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542   -0.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1750   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1500    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9417    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7000   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4 14  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 35  1  0     0  0
 23  4  1  0     0  0
 24  4  2  0     0  0
 25  3  2  0     0  0
 26  2  2  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 19  2  0     0  0
 31 22  2  0     0  0
 32 23  1  0     0  0
 33 16  1  0     0  0
 34 22  1  0     0  0
 35 51  1  0     0  0
 36 34  1  0     0  0
 37 42  1  0     0  0
 38 19  1  0     0  0
 39 28  1  0     0  0
 40 36  2  0     0  0
 41 36  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 37  1  0     0  0
 45 17  1  0     0  0
 20 46  1  6     0  0
 47 21  1  0     0  0
 48 32  1  0     0  0
 49 32  1  0     0  0
 50 32  1  0     0  0
 51 55  1  0     0  0
 52 39  2  0     0  0
 53 39  1  0     0  0
 54 46  1  0     0  0
 55 54  1  0     0  0
 56 45  2  0     0  0
 57 56  1  0     0  0
 58 53  2  0     0  0
 59 52  1  0     0  0
 60 58  1  0     0  0
  6 21  1  0     0  0
 47 57  2  0     0  0
 43 37  2  0     0  0
 59 60  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.31875876262441

><pIC50 value against TTDC00082>
5.95860731484178

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
    0.1250   -8.7095    0.0000 O   0  0
   -0.7000   -8.7095    0.0000 S   0  0
   -0.2875   -9.4240    0.0000 O   0  0
   -4.9812   -5.4133    0.0000 C   0  0
   -4.9824   -6.2406    0.0000 C   0  0
   -4.2675   -6.6535    0.0000 C   0  0
   -3.5509   -6.2402    0.0000 C   0  0
   -3.5538   -5.4096    0.0000 C   0  0
   -4.2693   -5.0003    0.0000 C   0  0
   -2.8358   -6.6515    0.0000 C   0  0
   -2.1218   -6.2379    0.0000 C   0  0
   -1.4066   -6.6493    0.0000 N   0  0
   -0.6926   -6.2357    0.0000 C   0  0
    0.0225   -6.6470    0.0000 C   0  0
   -0.6939   -5.4107    0.0000 O   0  0
    0.0194   -7.4729    0.0000 C   0  0
    0.7336   -7.8842    0.0000 C   0  0
    1.4486   -7.4705    0.0000 C   0  0
    1.4447   -6.6411    0.0000 C   0  0
    0.7296   -6.2335    0.0000 C   0  0
   -0.6957   -7.8845    0.0000 N   0  0
   -1.4120   -9.1212    0.0000 C   0  0
   -2.1222   -8.7059    0.0000 C   0  0
   -2.8369   -9.1167    0.0000 C   0  0
   -2.8385   -9.9428    0.0000 C   0  0
   -1.4078   -9.9429    0.0000 C   0  0
   -2.1174  -10.3556    0.0000 C   0  0
   -1.9442  -11.1582    0.0000 N   0  0
   -1.1274  -11.2414    0.0000 S   0  0
   -0.7959  -10.4903    0.0000 N   0  0
    2.1643   -7.8810    0.0000 Cl  0  0
   -5.6960   -5.0007    0.0000 Cl  0  0
   -4.2718   -4.1753    0.0000 Cl  0  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  7 10  1  0
 19 20  2  0
 20 14  1  0
  5  6  1  0
 16 21  1  0
 21  2  1  0
 10 11  1  0
  2 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 13 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
  4  5  2  0
 18 31  1  0
 14 16  2  0
  4 32  1  0
  8  9  2  0
  9 33  1  0
M  END

><pIC50 value against TTDS00043>
5.1

><pIC50 value against TTDC00082>
7.1

$$$$

          11280715152D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    0.0625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
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  6 23  1  0     0  0
 57 46  2  0     0  0
 51 38  1  0     0  0
 60 59  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.58502665202918

><pIC50 value against TTDC00082>
7.29242982390206

$$$$

          11280715022D 1   1.00000     0.00000     0

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 30 27  1  0     0  0
 41 21  1  0     0  0
  7 26  1  0     0  0
 54 64  2  0     0  0
 67 66  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.52287874528034

><pIC50 value against TTDC00082>
8.53760200210104

$$$$

  SciTegic01161211222D

 70 73  0  0  0  0            999 V2000
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 59 47  1  0
 60 56  1  0
 61 55  1  0
 62 60  1  0
 63 61  1  0
 64 54  2  0
 65 62  1  0
 66 63  1  0
 67 64  1  0
 68 59  2  0
 69 58  1  0
 70 68  1  0
 52 45  2  0
 28 10  1  0
 57 67  2  0
 70 69  2  0
M  END

><pIC50 value against TTDS00043>
9.49485002168009

><pIC50 value against TTDC00082>
9.49485002168009

$$$$

          11280715352D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    5.3625   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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  2 20  1  0     0  0
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  8 12  1  0     0  0
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 10  3  1  0     0  0
 11  9  1  0     0  0
 12  2  2  0     0  0
 13 23  1  0     0  0
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 30  4  2  0     0  0
 31  6  2  0     0  0
 17 32  1  6     0  0
 33 18  2  0     0  0
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 36 26  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 32  1  0     0  0
 40 19  1  0     0  0
 41 25  1  0     0  0
 42 22  1  0     0  0
 43 25  1  0     0  0
 44 54  1  0     0  0
 45 24  1  0     0  0
 46 35  1  0     0  0
 47 36  1  0     0  0
 48 36  1  0     0  0
 49 36  1  0     0  0
 50 35  1  0     0  0
 51 39  1  0     0  0
 52 39  2  0     0  0
 53 41  1  0     0  0
 54 53  1  0     0  0
 55 40  2  0     0  0
 56 42  2  0     0  0
 57 55  1  0     0  0
 58 56  1  0     0  0
 59 52  1  0     0  0
 60 51  2  0     0  0
 61 59  2  0     0  0
 50 58  2  0     0  0
 24  8  1  0     0  0
 45 57  2  0     0  0
 60 61  1  0     0  0
M  END

><pIC50 value against TTDS00043>
6.11069829749369

><pIC50 value against TTDC00082>
7.16877030613294

$$$$

          11280715582D 1   1.00000     0.00000     0

 89 93  0     1  0            999 V2000
    0.1417    1.7583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2167   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.2917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.0667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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 31  4  1  0     0  0
 32  7  1  0     0  0
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 36  1  1  0     0  0
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 40  1  2  0     0  0
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 54  1  1  0     0  0
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 86 82  1  0     0  0
 87 76  1  0     0  0
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 89 87  2  0     0  0
 59 63  1  0     0  0
 81 85  1  0     0  0
 16 37  1  0     0  0
 71 86  2  0     0  0
 89 88  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.19382002601611

><pIC50 value against TTDC00082>
5.53760200210104

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.7667   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -6.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0542   -5.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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  8  5  1  0     0  0
  5  9  1  1     0  0
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 11 10  1  0     0  0
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 15  4  1  0     0  0
 16  2  2  0     0  0
 17  7  2  0     0  0
  6 18  1  1     0  0
 19 13  1  0     0  0
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 27 24  1  0     0  0
 28 29  2  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
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 35 28  1  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
  8  6  1  0     0  0
 23 15  2  0     0  0
 38 37  2  0     0  0
 35 24  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.61978875828839

><pIC50 value against TTDC00082>
6.54211810326601

$$$$

          11280715082D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    0.1250   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4833   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6250   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4458   -2.1375    0.0000 C   0  0  3  0  0  0           0  0  0
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    5.4875   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5 22  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13  9  1  0     0  0
 14 20  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  2  0     0  0
 25  4  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  3  2  0     0  0
 29  5  2  0     0  0
 30 16  1  0     0  0
 31 12  2  0     0  0
 32 18  2  0     0  0
 33 23  1  0     0  0
 34 21  2  0     0  0
 35 25  1  0     0  0
 36 49  1  0     0  0
 37 18  1  0     0  0
 38 33  1  0     0  0
 39 21  1  0     0  0
 40 30  1  0     0  0
 41 19  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 24  1  0     0  0
 45 35  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 33  2  0     0  0
 49 53  1  0     0  0
 50 40  1  0     0  0
 51 40  2  0     0  0
 52 43  1  0     0  0
 53 52  1  0     0  0
 54 41  2  0     0  0
 55 42  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 51  1  0     0  0
 59 50  2  0     0  0
 60 58  2  0     0  0
  6 24  1  0     0  0
 56 44  2  0     0  0
 57 48  1  0     0  0
 60 59  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.72124639904717

><pIC50 value against TTDC00082>
8.42021640338319

$$$$

          11280716012D 1   1.00000     0.00000     0

 88 95  0     1  0            999 V2000
   16.9019   -5.5500    0.0000 C   0  0  3  0  0  0           0  0  0
   17.5430   -4.8666    0.0000 C   0  0  3  0  0  0           0  0  0
   17.7061   -5.3251    0.0000 C   0  0  3  0  0  0           0  0  0
   18.2541   -5.1291    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4586   -5.6278    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0017   -4.9437    0.0000 C   0  0  3  0  0  0           0  0  0
   17.7034   -4.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2599   -3.8151    0.0000 C   0  0  3  0  0  0           0  0  0
   17.5385   -4.0714    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0075   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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 33 32  2  0     0  0
 86 88  2  0     0  0
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 31 34  1  1     0  0
M  END

><pIC50 value against TTDS00043>
6.03151705144607

><pIC50 value against TTDC00082>
6.2518119729938

$$$$

          11280715392D 1   1.00000     0.00000     0

 57 61  0     1  0            999 V2000
    7.7052   -2.7475    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2967   -3.1800    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9224   -2.0058    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9196   -2.7589    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2970   -3.9350    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9458   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5954   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2449   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2449   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5958   -5.4367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9458   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2987   -5.4382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3003   -6.1880    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.7406   -2.7538    0.0000 N   0  0  3  0  0  0           0  0  0
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   10.1486   -2.0368    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
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 23 24  2  0     0  0
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 36 37  2  0     0  0
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 11  6  2  0     0  0
  6  7  1  0     0  0
 17 19  1  0     0  0
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 21 22  2  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
 42 43  1  0     0  0
 43 45  1  0     0  0
 45 44  2  0     0  0
 42 47  1  0     0  0
 47 48  1  0     0  0
 47 49  2  0     0  0
 43 46  1  1     0  0
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 50 51  1  0     0  0
 50 52  1  0     0  0
 50 53  1  0     0  0
 45 38  1  0     0  0
 46 24  1  0     0  0
 41 16  1  0     0  0
 19  1  1  0     0  0
  9 10  2  0     0  0
 21 54  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 55 56  1  0     0  0
 55 57  1  0     0  0
  4 55  1  0     0  0
M  END

><pIC50 value against TTDS00043>
7.4089353929735

><pIC50 value against TTDC00082>
6

$$$$

          11280715142D 1   1.00000     0.00000     0

 60 63  0     1  0            999 V2000
    1.9375   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  9  1  0     0  0
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  8  2  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
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 13  9  1  0     0  0
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 20  1  1  0     0  0
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 27  4  2  0     0  0
 28  3  2  0     0  0
 29  2  2  0     0  0
 30  5  2  0     0  0
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 45 35  1  0     0  0
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 47 35  1  0     0  0
 48 34  1  0     0  0
 49 53  1  0     0  0
 50 39  1  0     0  0
 51 39  2  0     0  0
 52 42  1  0     0  0
 53 52  1  0     0  0
 54 40  2  0     0  0
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 56 54  1  0     0  0
 57 55  1  0     0  0
 58 51  1  0     0  0
 59 50  2  0     0  0
 60 58  2  0     0  0
 24  6  1  0     0  0
 43 56  2  0     0  0
 48 57  2  0     0  0
 59 60  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.69897000433602

><pIC50 value against TTDC00082>
6.65757731917779

$$$$

          11280715182D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    5.8667   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6375   -6.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5750   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3167   -6.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -7.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8167   -6.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8542   -8.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2500   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.4917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3292   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
  2 20  1  6     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 23  1  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
 35 32  2  0     0  0
 36 28  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 16  9  1  0     0  0
 34 38  2  0     0  0
 22 27  1  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDS00043>
6.79588001734407

><pIC50 value against TTDC00082>
6.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 63 67  0     1  0            999 V2000
    9.1375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -4.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -9.1042    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.7542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2292   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -6.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8792   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7625   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0417   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13 22  1  0     0  0
 14 35  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19  3  1  0     0  0
 15 20  1  1     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 18  1  0     0  0
 24  5  1  0     0  0
 25 19  2  0     0  0
 26  1  2  0     0  0
  6 27  1  6     0  0
 28  5  2  0     0  0
 29  7  2  0     0  0
 30  8  2  0     0  0
 31 14  2  0     0  0
 32 17  2  0     0  0
 33 21  2  0     0  0
 34 23  1  0     0  0
 35 47  1  0     0  0
 36 17  1  0     0  0
 37 24  1  0     0  0
 38 21  1  0     0  0
 39 27  1  0     0  0
 40  2  1  0     0  0
 41 19  1  0     0  0
 42 23  2  0     0  0
 22 43  1  6     0  0
 44 25  1  0     0  0
 45 34  1  0     0  0
 46 34  2  0     0  0
 47 53  1  0     0  0
 48 37  2  0     0  0
 49 37  1  0     0  0
 50 39  2  0     0  0
 51 39  1  0     0  0
 52 43  1  0     0  0
 53 52  1  0     0  0
 54 41  2  0     0  0
 55 42  1  0     0  0
 56 54  1  0     0  0
 57 55  2  0     0  0
 58 51  2  0     0  0
 59 48  1  0     0  0
 60 49  2  0     0  0
 61 50  1  0     0  0
 62 58  1  0     0  0
 63 60  1  0     0  0
 62 61  2  0     0  0
 25 10  1  0     0  0
 44 56  2  0     0  0
 59 63  2  0     0  0
 46 57  1  0     0  0
M  END

><pIC50 value against TTDS00043>
5.52287874528034

><pIC50 value against TTDC00082>
8.52287874528034

$$$$

          11280715142D 1   1.00000     0.00000     0

 61 64  0     1  0            999 V2000
    5.4292   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -7.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0167   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -7.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9375   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9125   -6.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -7.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -7.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0167   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0375   -9.8667    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.1042   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7125   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -7.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -6.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -7.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.5417   -8.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5250   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.2792   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
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    7.5292   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9500   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2792   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5 21  1  0     0  0
  6 10  1  0     0  0
  7 15  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10 16  1  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13 36  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  1  1  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20  5  1  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 20  2  0     0  0
 25  7  1  0     0  0
 26  1  2  0     0  0
 27  3  2  0     0  0
 28  7  2  0     0  0
 29  6  2  0     0  0
 30 17  1  0     0  0
 31 13  2  0     0  0
 32 19  2  0     0  0
 33 22  2  0     0  0
 34 23  1  0     0  0
 35 25  1  0     0  0
 36 50  1  0     0  0
 37 19  1  0     0  0
 38 22  1  0     0  0
 39 30  1  0     0  0
 40  2  1  0     0  0
 16 41  1  6     0  0
 42 20  1  0     0  0
 43 23  2  0     0  0
 44 24  1  0     0  0
 45 34  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
 48 35  1  0     0  0
 49 34  2  0     0  0
 50 54  1  0     0  0
 51 39  2  0     0  0
 52 39  1  0     0  0
 53 41  1  0     0  0
 54 53  1  0     0  0
 55 42  2  0     0  0
 56 43  1  0     0  0
 57 55  1  0     0  0
 58 56  2  0     0  0
 59 52  2  0     0  0
 60 51  1  0     0  0
 61 59  1  0     0  0
 24  9  1  0     0  0
 44 57  2  0     0  0
 61 60  2  0     0  0
 49 58  1  0     0  0
M  END

><pIC50 value against TTDS00043>
8.43179827593301

><pIC50 value against TTDC00082>
8.52287874528034

$$$$

          11280715582D 1   1.00000     0.00000     0

 72 76  0     1  0            999 V2000
    9.0292   -9.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3042   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -7.3750    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5667  -10.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7125   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -9.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   13.4292  -10.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8917  -11.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0000  -10.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5917   -9.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   11.2792   -9.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1417   -9.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    9.2042  -11.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6417  -10.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167  -10.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8625  -10.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9917  -12.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -9.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4167  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -9.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -6.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8042  -12.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -6.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4625   -8.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000   -9.7542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5792  -10.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6917   -8.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1292   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -8.8667    0.0000 C   0  0  3  0  0  0           0  0  0
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    5.4417   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
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 28 21  2  0     0  0
 29  3  2  0     0  0
 30  3  2  0     0  0
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 71 61  1  0     0  0
 72 70  1  0     0  0
 39 36  1  0     0  0
 13 28  1  0     0  0
 69 59  2  0     0  0
 72 71  2  0     0  0
 46 53  2  0     0  0
M  END

><pIC50 value against TTDS00043>
9.52287874528034

><pIC50 value against TTDC00082>
8.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 69 73  0     1  0            999 V2000
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 10  1  1  0     0  0
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 12  6  1  0     0  0
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 14  7  2  0     0  0
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 16 11  1  0     0  0
 17 25  1  0     0  0
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 19  9  1  0     0  0
 20  7  1  0     0  0
 21 30  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 41  1  0     0  0
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 28  2  2  0     0  0
 29  2  2  0     0  0
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 31  3  2  0     0  0
 32  4  2  0     0  0
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 36 17  2  0     0  0
 37  2  1  0     0  0
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 39 24  2  0     0  0
 40 23  2  0     0  0
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 42 16  1  0     0  0
 43  1  1  0     0  0
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 45 24  1  0     0  0
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 48 34  1  0     0  0
 49  5  1  0     0  0
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 52 54  2  0     0  0
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 10 55  1  1     0  0
 56 43  1  0     0  0
 57 20  1  0     0  0
 30 58  1  6     0  0
 59 27  1  0     0  0
 60 48  1  0     0  0
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 69 67  2  0     0  0
 56 55  1  0     0  0
 13 27  1  0     0  0
 66 59  2  0     0  0
 69 68  1  0     0  0
 44 51  2  0     0  0
M  END

><pIC50 value against TTDS00043>
7.79588001734407

><pIC50 value against TTDC00082>
7.09151498112135

$$$$
