
          11280715272D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.5292   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.0292    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  7  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 24  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 16  2  0     0  0
 14 17  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23 15  1  0     0  0
 24 23  1  0     0  0
 25  4  2  0     0  0
 26 10  2  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  5 13  1  0     0  0
 10 11  1  0     0  0
 26 30  1  0     0  0
 14 18  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.00436480540245

><pIC50 value against TTDS00086>
7.69897000433602

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.8000   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4750   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7750   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -0.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  2  2  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  6  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 13  1  0     0  0
 20 22  1  0     0  0
 21  9  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26  4  2  0     0  0
 27 10  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  5 11  1  0     0  0
 31 27  1  0     0  0
 19 15  2  0     0  0
 24 22  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.13076828026902

><pIC50 value against TTDS00086>
7.82390874094432

$$$$

          11280715272D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.4542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9042   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.1667    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
    1.3667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.2792    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  5  1  0     0  0
  5  1  2  0     0  0
  6 26  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20  8  1  0     0  0
 21 25  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27  3  2  0     0  0
 28  9  2  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 27  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 33  2  0     0  0
 14 18  2  0     0  0
  9 10  1  0     0  0
 28 32  1  0     0  0
 24 21  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.36653154442041

><pIC50 value against TTDS00086>
8

$$$$

          11280715272D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.5292   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.0292    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 13  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 24  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13 21  1  0     0  0
 14 20  1  0     0  0
 15  4  1  0     0  0
 16  9  2  0     0  0
 17 19  2  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25  5  2  0     0  0
 26 11  2  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  6 17  1  0     0  0
 11 12  1  0     0  0
 26 30  1  0     0  0
 14  4  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.67778070526608

><pIC50 value against TTDS00086>
7.32790214206428

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.4542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.4750    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  7  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 23  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 21  8  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24  4  2  0     0  0
 25 10  1  0     0  0
 26 12  2  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 25  2  0     0  0
 30 28  2  0     0  0
 31 27  2  0     0  0
 16  5  1  0     0  0
 12 13  1  0     0  0
 30 26  1  0     0  0
 10 14  2  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.61978875828839

><pIC50 value against TTDS00086>
8.16115090926274

$$$$

          11280715272D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    3.4542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.1667    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
    1.3667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.2792    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  4  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10 26  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 16  2  0     0  0
 14  7  2  0     0  0
 15  2  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 25  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29  6  2  0     0  0
 30 11  2  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 29  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 35  2  0     0  0
  4 13  1  0     0  0
 11 12  1  0     0  0
 30 34  1  0     0  0
 24 21  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5.79588001734407

><pIC50 value against TTDS00086>
7.76955107862173

$$$$

          11280715272D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    5.6000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1875   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0750   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9667   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1542   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5 23  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  8  2  0     0  0
 11 12  1  0     0  0
 12  4  2  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15 26  1  0     0  0
 16  1  1  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 13  2  0     0  0
 22 24  2  0     0  0
 23 28  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 27 13  1  0     0  0
 28 29  1  0     0  0
 29 15  1  0     0  0
 30  6  2  0     0  0
 31  9  2  0     0  0
 32  7  2  0     0  0
 33 17  2  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 32  1  0     0  0
 37 34  2  0     0  0
  7  6  1  0     0  0
 35 36  2  0     0  0
 25 15  1  0     0  0
 11 20  1  0     0  0
 33 37  1  0     0  0
 10 22  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.88605664769316

><pIC50 value against TTDS00086>
6.30102999566398

$$$$

          11280715272D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.5292   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0792    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.0917    0.0000 Na  0  3  0  0  0  0           0  0  0
    3.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.1708    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  8  1  0     0  0
  8  1  2  0     0  0
  9 26  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 23  1  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 26 21  1  0     0  0
 27  4  2  0     0  0
 28 10  2  0     0  0
 29 22  2  0     0  0
 30 22  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 34  2  0     0  0
  6 14  1  0     0  0
 10 12  1  0     0  0
 32 28  1  0     0  0
 24 20  1  0     0  0
 33 35  1  0     0  0
M  CHG  2  11  -1  25   1
M  END

><pIC50 value against TTDS00041>
7.3767507096021

><pIC50 value against TTDS00086>
8.00436480540245

$$$$

          11280715272D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.5292   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.1750    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  3  2  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 19  1  0     0  0
 10 25  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26  4  2  0     0  0
 27 11  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  5 14  1  0     0  0
 11 12  1  0     0  0
 27 31  1  0     0  0
 18  9  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.30980391997149

><pIC50 value against TTDS00086>
7.85387196432176

$$$$

          11280715272D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.4542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7667   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.7667    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
    5.0167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.2792    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  5  1  0     0  0
  5  1  2  0     0  0
  6 27  1  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  7  2  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19  8  1  0     0  0
 20 14  1  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28  3  2  0     0  0
 29  9  2  0     0  0
 30 24  2  0     0  0
 31 24  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
 13 20  2  0     0  0
  9 10  1  0     0  0
 29 33  1  0     0  0
 26 22  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.46852108295774

><pIC50 value against TTDS00086>
7.92081875395237

$$$$

          11280715272D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.5292   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.9042    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  7  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 19  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 15  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 23  1  0     0  0
 17  8  1  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20  4  2  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 10  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 13  5  1  0     0  0
 10 11  1  0     0  0
 27 25  1  0     0  0
 24 16  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5.72124639904717

><pIC50 value against TTDS00086>
7.3767507096021

$$$$

          11280715272D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.5292   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -0.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.9042    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 15  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 30  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 22  1  0     0  0
 15 23  1  0     0  0
 16  9  2  0     0  0
 17 19  2  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 18  1  0     0  0
 30 29  1  0     0  0
 31  5  2  0     0  0
 32 12  2  0     0  0
 33 31  1  0     0  0
 34 33  2  0     0  0
  6 17  1  0     0  0
 12 13  1  0     0  0
 32 34  1  0     0  0
 14  4  1  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.39794000867204

><pIC50 value against TTDS00086>
7.38721614328026

$$$$
