
          11280714502D 1   1.00000     0.00000     0

 29 33  0     1  0            999 V2000
    3.4750   -6.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3250   -7.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0375   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -7.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0292   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.3667    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  1  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20 18  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 15 17  1  0     0  0
  6  5  1  0     0  0
  3  9  1  0     0  0
 10 18  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.61978875828839

><pIC50 value against TTDR01183>
8.85387196432176

$$$$

  SciTegic10041218042D

 36 39  0  0  1  0            999 V2000
   10.8402   -4.0389    0.0000 C   0  0
    9.8031   -5.0768    0.0000 C   0  0  2  0  0  0
   10.5812   -4.8234    0.0000 C   0  0  2  0  0  0
    9.7984   -5.8935    0.0000 C   0  0  2  0  0  0
    5.5268   -7.5500    0.0000 C   0  0
    9.0836   -6.3050    0.0000 C   0  0  1  0  0  0
    8.3693   -5.8874    0.0000 C   0  0  1  0  0  0
   11.6477   -3.8729    0.0000 N   0  0
    7.6628   -6.3030    0.0000 C   0  0
    6.2374   -7.1343    0.0000 C   0  0
    7.6665   -7.1280    0.0000 C   0  0
    4.8042   -7.1407    0.0000 C   0  0
    9.0888   -4.6592    0.0000 C   0  0
   11.0591   -5.4879    0.0000 C   0  0
   10.5746   -6.1526    0.0000 C   0  0
    8.3698   -5.0624    0.0000 C   0  0
    6.9559   -7.5519    0.0000 C   0  0
    9.0872   -7.1216    0.0000 C   0  0
    6.9486   -5.9020    0.0000 C   0  0
   10.2874   -3.4247    0.0000 O   0  0
    8.3766   -7.5373    0.0000 C   0  0
    6.2337   -6.3094    0.0000 C   0  0
    4.0935   -7.5564    0.0000 O   0  0
    4.9419   -8.1401    0.0000 F   0  0
    6.2411   -7.9593    0.0000 F   0  0
   12.2004   -4.4829    0.0000 C   0  0
   11.9067   -3.0842    0.0000 C   0  0
    4.8005   -6.3158    0.0000 O   0  0
    9.7911   -4.2436    0.0000 C   0  0
   11.9414   -5.2715    0.0000 C   0  0
   13.0038   -4.3168    0.0000 C   0  0
   12.7101   -2.9182    0.0000 C   0  0
   11.3540   -2.4742    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5 10  1  0
  6  4  1  0
  7 16  1  0
  8  1  1  0
  9  7  1  0
 10 22  2  0
 11  9  1  0
 12  5  1  0
 13  2  1  0
 14  3  1  0
 15 14  1  0
 16 13  1  0
 17 11  2  0
 18  6  1  0
 19  9  2  0
 20  1  2  0
 21 18  1  0
 22 19  1  0
 23 12  2  0
 24  5  1  0
 25  5  1  0
 26  8  1  0
 27  8  1  0
 28 12  1  0
  2 29  1  1
 30 26  1  0
 31 26  1  0
 32 27  1  0
 33 27  1  0
  4 15  1  0
  7  6  1  0
 11 21  1  0
 17 10  1  0
  7 34  1  6
  6 35  1  1
  4 36  1  6
M  END

><pIC50 value against TTDR01182>
7.39794000867204

><pIC50 value against TTDR01183>
7.39794000867204

$$$$

          11280715122D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1375   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2792   -3.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6250   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -9.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.4292    0.0000 C   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  3  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 14 11  1  1     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19  2  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22 21  1  0     0  0
 23 15  1  0     0  0
 24 11  2  0     0  0
 25 17  1  0     0  0
 26 17  2  0     0  0
 27 12  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
  2 30  1  1     0  0
 31  5  1  0     0  0
  4 32  1  1     0  0
 33  6  1  0     0  0
 34 15  2  0     0  0
 35 34  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 23  1  0     0  0
 13  9  1  0     0  0
 25 19  1  0     0  0
 18  4  1  0     0  0
 14 22  1  0     0  0
 35 31  2  0     0  0
M  END

><pIC50 value against TTDR01182>
9.30102999566398

><pIC50 value against TTDR01183>
10

$$$$

          11280715222D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.4042   -1.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.4042    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
    2.6917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 12  2  0     0  0
 17  8  2  0     0  0
 18  6  2  0     0  0
 19 14  1  0     0  0
 20  3  1  0     0  0
 21 19  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  6  3  1  0     0  0
  9 15  1  0     0  0
 11 10  2  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.01412464269161

><pIC50 value against TTDR01183>
5.02227639471115

$$$$

          11280714582D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    5.4125   -3.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3667   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8417   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -4.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7917   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.9292    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  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10 22  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14  2  2  0     0  0
 15  5  2  0     0  0
  6 16  1  1     0  0
 17  7  1  0     0  0
 18 13  2  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
  3 21  1  6     0  0
 22 13  1  0     0  0
  4 23  1  1     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 30 17  1  0     0  0
 31 17  1  0     0  0
 32 17  1  0     0  0
 33 24  2  0     0  0
 34 24  1  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
 21 12  1  0     0  0
 39 38  2  0     0  0
 25 27  2  0     0  0
M  END

><pIC50 value against TTDR01182>


><pIC50 value against TTDR01183>


$$$$

          11280714582D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    4.0667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792   -5.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8125   -3.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0167   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -4.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3042   -5.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5458   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.8542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2583   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -3.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1417   -1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2583   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -6.6792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  1     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 20  1  0     0  0
 10 11  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18  7  1  0     0  0
 19  1  2  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 12  2  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 12  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 11 32  1  6     0  0
  5 17  1  0     0  0
  6  7  1  0     0  0
 11 21  1  0     0  0
 10  9  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.52287874528034

><pIC50 value against TTDR01183>
7.52287874528034

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    5.4542   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2167   -4.2375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7042   -4.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3750   -1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -2.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9625   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1417   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -4.6542    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  1  1  0     0  0
  9  5  1  1     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20  5  2  0     0  0
 21 19  2  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 17  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 16 18  1  0     0  0
  7  6  1  0     0  0
  3 10  1  0     0  0
 11 19  1  0     0  0
 32 36  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715282D 1   1.00000     0.00000     0

 36 42  0     1  0            999 V2000
    1.9042   -3.1667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2583   -4.3917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2583   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8875   -4.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4542   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1667   -4.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4542   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -1.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4167   -2.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1917   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5917   -1.8875    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6750   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.9542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.0917   -3.3250    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2917   -1.1500    0.0000 H   0  0  0  0  0  0           0  0  0
    4.9292   -0.3667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  5  4  1  1     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  9  1  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19  2  1  0     0  0
 20 23  1  0     0  0
 21 26  1  0     0  0
 22 30  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 13  1  0     0  0
 27  4  2  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 19  1  0     0  0
  1 31  1  1     0  0
  2 32  1  1     0  0
 21 33  1  1     0  0
 13 34  1  6     0  0
 12 35  1  1     0  0
 20 36  1  6     0  0
 18 17  1  0     0  0
  8  7  1  0     0  0
  3 10  1  0     0  0
 25 20  1  0     0  0
 24 21  1  0     0  0
 11 22  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.16115090926274

><pIC50 value against TTDR01183>
10.397940008672

$$$$

          11280714492D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    1.7000   -6.9917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4500   -8.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9667   -8.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -6.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1625   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -9.0375    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8708   -9.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -5.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -9.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -3.2625    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 14  1  0     0  0
  5  3  1  0     0  0
  7  6  1  1     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 22  2  0     0  0
 24 11  2  0     0  0
 25 19  1  0     0  0
  1 26  1  1     0  0
  2 27  1  1     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 22  1  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 21  1  0     0  0
 16 11  1  0     0  0
 19 28  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.85387196432176

><pIC50 value against TTDR01183>
10

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.5500   -2.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5500   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 22  2  0     0  0
 17  6  1  0     0  0
 18  5  2  0     0  0
 19 13  2  0     0  0
 20 11  2  0     0  0
 21  7  2  0     0  0
 22 28  1  0     0  0
 23 27  2  0     0  0
 24 15  1  0     0  0
 25  3  1  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
  3  7  1  0     0  0
 10 17  1  0     0  0
 12  9  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.91721462968355

><pIC50 value against TTDR01183>
6.2335871528876

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.5708   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.5750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8583   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5792   -0.3542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1458   -1.5792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8583   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5750   -1.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3667   -0.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9958   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7083   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9958   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.3833    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  7  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  8  9  1  1     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14 12  3  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21  9  2  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
  2 24  1  1     0  0
  4 25  1  1     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  6  5  1  0     0  0
 16 23  1  0     0  0
 13  4  1  0     0  0
 18  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.08092190762393

><pIC50 value against TTDR01183>
7.3767507096021

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000   -5.2542    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 12  1  0     0  0
 20  6  2  0     0  0
 21 18  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 11  2  0     0  0
 25 26  2  0     0  0
 26 28  1  0     0  0
  1 27  1  1     0  0
 28 19  2  0     0  0
  2 29  1  1     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
 32 30  2  0     0  0
 33 31  2  0     0  0
 17 15  1  0     0  0
  4  5  1  0     0  0
 21 10  1  0     0  0
 11 16  1  0     0  0
 25 22  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.76447155309245

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280714492D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    1.8792   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -5.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5917   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -5.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0292   -5.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -5.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8250   -3.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3125   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2500   -6.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -3.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2917   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  6  3  1  1     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 16  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18  9  1  0     0  0
 19  3  2  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22  5  1  0     0  0
 23 13  2  0     0  0
 24 11  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
  2 27  1  1     0  0
  4 28  1  1     0  0
 29 30  1  0     0  0
 30 26  2  0     0  0
 31 25  1  0     0  0
 32 29  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 10  8  1  0     0  0
 21 15  1  0     0  0
 14  4  1  0     0  0
  6 17  1  0     0  0
 35 36  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDR01182>
9.22184874961636

><pIC50 value against TTDR01183>
10

$$$$

          11280715192D 1   1.00000     0.00000     0

 32 37  0     1  0            999 V2000
    2.5667   -0.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5417    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1958   -2.6875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5542   -1.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8125   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5333   -2.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -2.7000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8708   -3.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    1.8833    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  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 19  1  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24  1  1  0     0  0
  3 25  1  1     0  0
  4 26  1  1     0  0
 27 12  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 22  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 22 29  1  0     0  0
 30 32  2  0     0  0
  6 17  1  0     0  0
  8  7  1  0     0  0
 11 21  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.81247927916354

><pIC50 value against TTDR01183>
8.85387196432176

$$$$

          11280714492D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.8542   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0042   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -5.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0000   -5.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2792   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7917   -4.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1750   -2.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -7.5917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7167   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -1.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3417   -0.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7167   -0.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7875   -2.7542    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4167   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7375   -1.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8500   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9 15  1  0     0  0
 13 10  1  1     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 10  1  0     0  0
 16  6  1  0     0  0
 17  4  1  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
 20  2  1  0     0  0
 21  9  2  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24  5  2  0     0  0
 25 23  1  0     0  0
 26 10  2  0     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29  4  1  0     0  0
 30 17  2  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34 14  1  0     0  0
 35 14  1  0     0  0
 36 14  1  0     0  0
  2 37  1  1     0  0
  3 38  1  1     0  0
 12  7  1  0     0  0
 27 20  1  0     0  0
 19  3  1  0     0  0
 13 25  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
9.69897000433602

><pIC50 value against TTDR01183>
10

$$$$

          11280715272D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    4.5750   -7.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7250   -6.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -7.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7167   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9917   -7.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8625   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -6.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8417   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9792   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -9.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 19  1  0     0  0
 15  2  1  0     0  0
 16 20  2  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19 10  1  0     0  0
 20 24  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 11 13  1  0     0  0
 14  7  1  0     0  0
  5  2  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.70996538863748

><pIC50 value against TTDR01183>
6.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
    0.4292   -6.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -7.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -8.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9625    0.0000 Cl  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 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15 17  2  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
  1 18  1  1     0  0
 19 15  1  0     0  0
  4  5  2  0     0  0
  8 12  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.92081875395237

><pIC50 value against TTDR01183>
6.58502665202918

$$$$

          11280715112D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.6292    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  9  2  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 13  2  0     0  0
 23 29  1  0     0  0
 24 13  1  0     0  0
 25  6  2  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 23  2  0     0  0
 29 19  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 20 18  1  0     0  0
  5  7  1  0     0  0
  3 10  1  0     0  0
 12 23  1  0     0  0
 26 22  1  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.33724216831843

><pIC50 value against TTDR01183>
10

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 33  0     1  0            999 V2000
    3.4125   -0.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2625   -1.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750   -1.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6792   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4542    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5500   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1583   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.7292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 40  0     1  0            999 V2000
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  9  8  1  1     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23  8  2  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 19  2  0     0  0
 28 21  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 19  1  0     0  0
  2 32  1  1     0  0
  3 33  1  1     0  0
 34  4  1  0     0  0
  5  6  1  0     0  0
 16 31  1  0     0  0
  3 14  1  0     0  0
  9 18  1  0     0  0
 30 22  1  0     0  0
 29 21  1  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.07058107428571

><pIC50 value against TTDR01183>
10

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 12  2  0     0  0
  1 24  1  1     0  0
 25 22  1  0     0  0
  2 26  1  1     0  0
 27 19  2  0     0  0
 28 22  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 15 17  1  0     0  0
  6  4  1  0     0  0
 10 21  1  0     0  0
 16 12  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.10237290870956

><pIC50 value against TTDR01183>
10

$$$$

  SciTegic10041218112D

 34 37  0  0  1  0            999 V2000
   10.8408   -4.0347    0.0000 C   0  0
    9.7997   -5.0760    0.0000 C   0  0  2  0  0  0
   10.5859   -4.8229    0.0000 C   0  0  2  0  0  0
    9.7989   -5.8965    0.0000 C   0  0  2  0  0  0
    9.0801   -6.3035    0.0000 C   0  0  1  0  0  0
    8.3662   -5.8899    0.0000 C   0  0  1  0  0  0
   11.6440   -3.8690    0.0000 N   0  0
    7.6640   -6.3051    0.0000 C   0  0
    7.6674   -7.1297    0.0000 C   0  0
    9.0858   -4.6542    0.0000 C   0  0
   11.0634   -5.4832    0.0000 C   0  0
   10.5788   -6.1474    0.0000 C   0  0
    8.3711   -5.0652    0.0000 C   0  0
    9.0835   -7.1239    0.0000 C   0  0
    6.9502   -5.8999    0.0000 C   0  0
   10.2927   -3.4247    0.0000 O   0  0
    4.8104   -7.1415    0.0000 C   0  0
    6.9570   -7.5491    0.0000 C   0  0
    8.3730   -7.5391    0.0000 C   0  0
    6.2348   -7.1356    0.0000 C   0  0
    4.0958   -7.5567    0.0000 O   0  0
   12.1963   -4.4873    0.0000 C   0  0
   11.9032   -3.0891    0.0000 C   0  0
    5.5243   -7.5508    0.0000 C   0  0
    6.2314   -6.3110    0.0000 C   0  0
    9.7963   -4.2472    0.0000 C   0  0
    4.8071   -6.3168    0.0000 O   0  0
   12.7146   -2.9150    0.0000 C   0  0
   11.3509   -2.4708    0.0000 C   0  0
   11.9371   -5.2672    0.0000 C   0  0
   13.0077   -4.3132    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  4  1  0
  6 13  1  0
  7  1  1  0
  8  6  1  0
  9  8  2  0
 10  2  1  0
 11  3  1  0
 12 11  1  0
 13 10  1  0
 14  5  1  0
 15  8  1  0
 16  1  2  0
 17 24  1  0
 18  9  1  0
 19 14  1  0
 20 25  1  0
 21 17  2  0
 22  7  1  0
 23  7  1  0
 24 20  1  0
 25 15  2  0
  2 26  1  1
 27 17  1  0
 28 23  1  0
 29 23  1  0
 30 22  1  0
 31 22  1  0
  4 12  1  0
  6  5  1  0
  9 19  1  0
 20 18  2  0
  6 32  1  6
  5 33  1  1
  4 34  1  6
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
7.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -7.6167    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 15  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20 28  2  0     0  0
 21  6  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 11  2  0     0  0
 25 14  1  0     0  0
 26 13  1  0     0  0
 27 31  2  0     0  0
 28 32  1  0     0  0
  1 29  1  1     0  0
  2 30  1  1     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 16 18  1  0     0  0
  5  4  1  0     0  0
 10 22  1  0     0  0
 17 11  1  0     0  0
 27 20  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.72124639904717

><pIC50 value against TTDR01183>
8.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.7917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9500   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5042   -6.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2167   -4.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -4.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2250   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  9  8  1  1     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 19  1  0     0  0
 19 11  1  0     0  0
 20  8  2  0     0  0
 21 13  1  0     0  0
 22 19  2  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25  4  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
  6  5  1  0     0  0
 12 18  2  0     0  0
 14  3  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.85387196432176

><pIC50 value against TTDR01183>
8.17392519729917

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    3.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.9250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1917    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542   -1.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9625   -1.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -2.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9625   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542    1.4333    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -1.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6208   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  3  1  1     0  0
  9  2  1  0     0  0
 10 19  1  0     0  0
 11  9  1  0     0  0
 12 18  1  0     0  0
 13  5  2  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16 14  2  0     0  0
 17  2  1  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
 20  8  1  0     0  0
 21 20  1  0     0  0
 22  4  1  0     0  0
 23 28  1  0     0  0
 24  3  2  0     0  0
 25  6  1  0     0  0
 26  7  1  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29 16  1  0     0  0
  2 30  1  1     0  0
  4 31  1  1     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 15 16  1  0     0  0
  9 21  1  0     0  0
 11 10  1  0     0  0
  5 12  1  0     0  0
 13 23  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.55284196865778

><pIC50 value against TTDR01183>
9.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -3.3083   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0208   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5875   -0.1042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8708    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3083    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11 16  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17  1  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  8 10  1  0     0  0
 15 11  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.51999305704285

><pIC50 value against TTDR01183>
6.23732143627256

$$$$

          11280714502D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   10.7042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8375   -6.2500    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7042   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -7.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2917   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3417   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3542   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2792   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5625   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5667   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1417   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8500   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5500   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -9.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1375   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -9.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2542   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2000   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -10.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2542   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9625   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6792   -7.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   17.1542   -3.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5667   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16 39  1  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 16  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25  4  1  0     0  0
 26  3  1  0     0  0
 27 34  1  0     0  0
 28 31  1  0     0  0
 29  5  1  0     0  0
 30 16  1  0     0  0
 31 24  2  0     0  0
 32 21  1  0     0  0
 33 23  1  0     0  0
 34 22  2  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37  8  1  0     0  0
 38 25  1  0     0  0
 39 38  1  0     0  0
 40 29  2  0     0  0
 41 40  1  0     0  0
  8  4  1  0     0  0
 37 41  2  0     0  0
 10 11  2  0     0  0
  7  2  1  0     0  0
 32 27  2  0     0  0
 33 28  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8

><pIC50 value against TTDR01183>
5.20065945054642

$$$$

          11280715252D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 16  1  0     0  0
 18  9  2  0     0  0
 19 12  1  0     0  0
  1 20  1  1     0  0
  3 21  1  1     0  0
 22  4  1  0     0  0
 10 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 10 11  1  0     0  0
  9  4  1  0     0  0
  6  3  1  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.69897000433602

><pIC50 value against TTDR01183>
6.90308998699194

$$$$

          11280715112D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -2.8667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -2.8042    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  1  1  0     0  0
  5 15  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 27  2  0     0  0
 23  6  2  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 24  2  0     0  0
 27 25  1  0     0  0
 28 19  2  0     0  0
 29 17  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 21  1  0     0  0
 35 21  1  0     0  0
 36 21  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 18 16  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 38 37  1  0     0  0
 19 10  1  0     0  0
 22 26  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.52287874528034

><pIC50 value against TTDR01183>
10

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.5750    0.1750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5750   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  3  1  0     0  0
 21 25  2  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 22  2  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
  7  3  1  0     0  0
 15 10  1  0     0  0
  9 11  2  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.93554201077308

><pIC50 value against TTDR01183>
5.92081875395237

$$$$

          11280714442D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.4667   -3.8375    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3167   -5.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2542   -3.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -6.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5167   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3167   -5.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4625   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0292   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3250   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8667   -3.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -6.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  3  5  1  1     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11 19  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20  9  2  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23  9  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26  4  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 33 32  1  0     0  0
  6 34  1  6     0  0
 17 13  1  0     0  0
 10  8  1  0     0  0
  6 15  1  0     0  0
 31 33  2  0     0  0
  4 11  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.97881070093006

><pIC50 value against TTDR01183>
6.23507701535011

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    7.9500   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8000   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -4.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -4.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5042   -6.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.4792    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  1  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  8  1  0     0  0
 18 22  1  0     0  0
 19  7  2  0     0  0
 20 11  1  0     0  0
 21 18  2  0     0  0
 22 16  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 15 17  1  0     0  0
  6  5  1  0     0  0
  3  9  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.08618614761628

><pIC50 value against TTDR01183>
9.05551732784983

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 33  0     1  0            999 V2000
    2.7375   -0.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8042   -1.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0917   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417    0.0833    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4417   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    0.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6667   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.7292    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  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  3  2  0     0  0
  7 10  1  1     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 17  2  0     0  0
 21 15  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 14 16  1  0     0  0
  6  5  1  0     0  0
  8  3  1  0     0  0
 17  9  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.39794000867204

><pIC50 value against TTDR01183>
10

$$$$

          11280714472D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    4.3167   -5.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -6.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3167   -5.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4625   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7417   -5.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542   -3.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3875   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -6.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
  8 17  1  1     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20  9  2  0     0  0
 21 18  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
 31 30  1  0     0  0
 32 27  1  0     0  0
  4 33  1  6     0  0
  3  9  1  0     0  0
 12 15  1  0     0  0
  2  6  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.77211329538633

><pIC50 value against TTDR01183>
7.73518217699046

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    3.5167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -0.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -1.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -1.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -0.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292    0.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  8  9  1  1     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 28  1  0     0  0
  6  5  1  0     0  0
 14 21  1  0     0  0
 12  3  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.22914798835786

><pIC50 value against TTDR01183>
7.92081875395237

$$$$

          11280714502D 1   1.00000     0.00000     0

 28 32  0     1  0            999 V2000
    3.4750   -6.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3250   -7.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4667   -6.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0375   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -7.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  5  4  1  1     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 22  1  0     0  0
 19  4  2  0     0  0
 20 18  2  0     0  0
 21 27  1  0     0  0
 22 17  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
  3  9  1  0     0  0
 28 21  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.65757731917779

><pIC50 value against TTDR01183>
8.14874165128093

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 39  0     1  0            999 V2000
    4.8250   -2.2375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8000   -3.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4667   -3.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8125   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5625   -2.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -0.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5750   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -0.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4625    0.3083    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792    1.3583    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9167    0.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.6792    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  1  1  0     0  0
  5 17  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20  8  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23 31  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 13  1  0     0  0
 28  6  2  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 19  1  0     0  0
  1 32  1  1     0  0
  2 33  1  1     0  0
 18 20  1  0     0  0
  7  5  1  0     0  0
  3 11  1  0     0  0
 21 27  1  0     0  0
 22 24  1  0     0  0
 12 23  1  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.16115090926274

><pIC50 value against TTDR01183>
10

$$$$

  SciTegic03291108572D

 25 27  0  0  0  0            999 V2000
   -3.2142   -2.0743    0.0000 S   0  0
    2.5015   -0.4243    0.0000 F   0  0
   -0.3564   -2.8993    0.0000 O   0  0
   -4.6824   -1.9973    0.0000 N   0  0
   -5.2344   -1.3842    0.0000 N   0  0
   -4.0149   -0.8413    0.0000 N   0  0
   -4.8219   -0.6698    0.0000 N   0  0
   -4.8539   -2.8043    0.0000 C   0  0
   -3.9287   -1.6618    0.0000 C   0  0
   -4.2408   -3.3563    0.0000 C   0  0
   -5.6385   -3.0592    0.0000 C   0  0
   -4.4123   -4.1633    0.0000 C   0  0
   -5.8101   -3.8662    0.0000 C   0  0
    0.3581   -1.6618    0.0000 C   0  0
   -5.1970   -4.4182    0.0000 C   0  0
   -2.4998   -1.6618    0.0000 C   0  0
   -0.3564   -2.0743    0.0000 C   0  0
   -3.4562   -3.1014    0.0000 C   0  0
   -1.7853   -2.0743    0.0000 C   0  0
    0.3581   -0.8368    0.0000 C   0  0
    1.0726   -2.0743    0.0000 C   0  0
   -1.0708   -1.6618    0.0000 C   0  0
    1.7871   -0.8368    0.0000 C   0  0
    1.0726   -0.4243    0.0000 C   0  0
    1.7871   -1.6618    0.0000 C   0  0
  1  9  1  0
  1 16  1  0
  2 23  1  0
  3 17  2  0
  4  5  1  0
  4  8  1  0
  4  9  1  0
  5  7  2  0
  6  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  2  0
 10 18  1  0
 11 13  1  0
 12 15  1  0
 13 15  2  0
 14 17  1  0
 14 20  2  0
 14 21  1  0
 16 19  1  0
 17 22  1  0
 19 22  1  0
 20 24  1  0
 21 25  2  0
 23 24  2  0
 23 25  1  0
M  END

><pIC50 value against TTDR01182>


><pIC50 value against TTDR01183>


$$$$

          11280715252D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -5.9417    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 13  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 18  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  2  1  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
  8 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 16 14  1  0     0  0
  4  5  1  0     0  0
 12  6  1  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.02227639471115

><pIC50 value against TTDR01183>
5.95860731484178

$$$$

          11280714502D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
   -0.2833   -7.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4292   -7.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4292   -6.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4292   -5.7625    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4250   -8.2375    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  3  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
  3 18  1  1     0  0
  2 19  1  6     0  0
  3  8  1  0     0  0
  4  6  1  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.63827216398241

><pIC50 value against TTDR01183>
6

$$$$

  SciTegic10041218082D

 34 37  0  0  1  0            999 V2000
   10.8506   -4.0269    0.0000 C   0  0
    9.8116   -5.0638    0.0000 C   0  0  2  0  0  0
   10.5960   -4.8065    0.0000 C   0  0  2  0  0  0
    9.8074   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6469   -6.3133    0.0000 C   0  0
    8.3628   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0802   -6.3107    0.0000 C   0  0  1  0  0  0
   11.6522   -3.8661    0.0000 N   0  0
    6.2322   -7.1406    0.0000 C   0  0
    7.6484   -7.1380    0.0000 C   0  0
    6.9409   -5.9051    0.0000 C   0  0
    6.9439   -7.5488    0.0000 C   0  0
    6.2308   -6.3158    0.0000 C   0  0
    5.5277   -7.5514    0.0000 C   0  0
    9.0885   -4.6443    0.0000 C   0  0
   11.0863   -5.4768    0.0000 C   0  0
    8.3613   -5.0551    0.0000 C   0  0
   10.5985   -6.1544    0.0000 C   0  0
    9.0817   -7.1354    0.0000 C   0  0
   10.3148   -3.4136    0.0000 O   0  0
    8.3658   -7.5462    0.0000 C   0  0
    5.5292   -8.3703    0.0000 O   0  0
   11.9181   -3.0865    0.0000 C   0  0
   12.1993   -4.4681    0.0000 C   0  0
    4.8161   -7.1431    0.0000 O   0  0
    9.8044   -4.2448    0.0000 C   0  0
    5.5247   -5.9134    0.0000 C   0  0
   12.7197   -2.9144    0.0000 C   0  0
   11.9448   -5.2534    0.0000 C   0  0
   13.0010   -4.3073    0.0000 C   0  0
   11.3710   -2.4732    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  6  1  0
  6 17  1  0
  7  4  1  0
  8  1  1  0
  9 13  2  0
 10  5  1  0
 11  5  2  0
 12 10  2  0
 13 11  1  0
 14  9  1  0
 15  2  1  0
 16  3  1  0
 17 15  1  0
 18 16  1  0
 19  7  1  0
 20  1  2  0
 21 19  1  0
 22 14  2  0
 23  8  1  0
 24  8  1  0
 25 14  1  0
  2 26  1  1
 27 13  1  0
 28 23  1  0
 29 24  1  0
 30 24  1  0
 31 23  1  0
 18  4  1  0
  6  7  1  0
 21 10  1  0
  9 12  1  0
  6 32  1  6
  7 33  1  1
  4 34  1  6
M  END

><pIC50 value against TTDR01182>
7.22184874961636

><pIC50 value against TTDR01183>
7.22184874961636

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.1417   -0.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0000   -1.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1792    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7125   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4292   -1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875    0.8833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7125   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2875   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    0.2708    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4333   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1500   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  5  3  1  1     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 23  1  0     0  0
 20  3  2  0     0  0
 21 19  2  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 16 15  1  0     0  0
  8  7  1  0     0  0
 10  4  1  0     0  0
 19 11  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.42021640338319

><pIC50 value against TTDR01183>
9.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    2.5042   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6625   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -0.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2250   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6542   -1.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9375   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1625    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0875   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
  7 10  1  0     0  0
 14 20  1  0     0  0
  3 13  1  0     0  0
 17  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.38721614328026

><pIC50 value against TTDR01183>
6.74472749489669

$$$$

          11280715072D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.8417   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.9417    0.0000 P   0  0  3  0  0  0           0  0  0
    2.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.9208    0.0000 Cl  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 11  1  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17 10  2  0     0  0
 18  1  1  0     0  0
 19 14  1  0     0  0
  5  4  2  0     0  0
 12  8  1  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.72124639904717

><pIC50 value against TTDR01183>
5.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    3.0417   -0.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8917   -1.3000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8875   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3125   -1.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8250    0.1708    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6000   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    1.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.4958    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2500    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.2917    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  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  3  2  0     0  0
  7 10  1  1     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 17  2  0     0  0
 21 15  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 14 16  1  0     0  0
  6  5  1  0     0  0
  3  8  1  0     0  0
  9 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.04575749056067

><pIC50 value against TTDR01183>
10.0969100130081

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    4.5917   -7.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8792   -8.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875   -7.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3042   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -9.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -8.7625    0.0000 H   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 12  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 16  1  0     0  0
 11 10  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  5  2  0     0  0
 16 17  1  0     0  0
 17  9  2  0     0  0
  1 18  1  1     0  0
 19  2  1  0     0  0
 20 11  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  3 26  1  6     0  0
  2  5  1  0     0  0
  8 13  1  0     0  0
 14 16  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.63827216398241

><pIC50 value against TTDR01183>
6.74472749489669

$$$$

          11280715282D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.1792   -5.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3292   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1750   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -5.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167   -5.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6000   -5.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1125   -3.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1792   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 10  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15 21  1  0     0  0
 16  7  1  0     0  0
 17 13  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 11  1  0     0  0
 22  1  1  0     0  0
 23  2  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 12 14  1  0     0  0
 15  8  1  0     0  0
  5  2  1  0     0  0
  7 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.04575749056067

><pIC50 value against TTDR01183>
6.32790214206428

$$$$

          11280714492D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    1.7000   -6.9917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4500   -8.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9667   -8.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -6.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7292   -2.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1625   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -5.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -9.0375    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8708   -9.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -9.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -6.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8792   -5.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3667   -5.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9375   -2.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9292   -3.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417   -2.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6917   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5 20  1  0     0  0
  6 13  1  0     0  0
 10  7  1  1     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 17  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 19  2  0     0  0
 18  1  1  0     0  0
 19  6  1  0     0  0
 20 18  1  0     0  0
 21  4  1  0     0  0
 22 14  2  0     0  0
 23  3  1  0     0  0
 24 10  1  0     0  0
 25  9  1  0     0  0
 26  7  2  0     0  0
 27 25  1  0     0  0
 28 17  1  0     0  0
 29 16  2  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33 11  1  0     0  0
 34 11  1  0     0  0
 35 11  1  0     0  0
  1 36  1  1     0  0
  2 37  1  1     0  0
 21 24  1  0     0  0
  9  5  1  0     0  0
 15 27  1  0     0  0
 22 16  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.61978875828839

><pIC50 value against TTDR01183>
9.30102999566398

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -6.7750    0.0000 O   0  5  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8 22  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  3  1  0     0  0
 20  1  2  0     0  0
 21  3  2  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
  2 26  1  1     0  0
  4 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
  6 17  1  0     0  0
  9  7  1  0     0  0
 12 23  1  0     0  0
 11  8  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDR01182>
7.30102999566398

><pIC50 value against TTDR01183>
7.30102999566398

$$$$

          11280715252D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    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  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
  2 20  1  1     0  0
 21  4  1  0     0  0
  3 22  1  1     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
  8  5  1  0     0  0
 17 14  1  0     0  0
  3 12  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
9.22184874961636

><pIC50 value against TTDR01183>
6.83268266525182

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 11  2  0     0  0
 24 22  2  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
 17 15  1  0     0  0
  4  5  1  0     0  0
 20 10  1  0     0  0
 11 16  1  0     0  0
 30 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.0268721464003

><pIC50 value against TTDR01183>
9

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8 18  1  0     0  0
  9 15  2  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 16  1  0     0  0
 19  5  1  0     0  0
 20 19  1  0     0  0
 21  1  2  0     0  0
 22 14  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 14  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 20  6  1  0     0  0
  8  7  1  0     0  0
 13  4  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.92081875395237

><pIC50 value against TTDR01183>
8.15490195998574

$$$$

          11280714472D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    4.3167   -5.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -6.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3167   -5.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4625   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7417   -5.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542   -3.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3875   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -6.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
  8 17  1  1     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20  9  2  0     0  0
 21 18  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 28  1  0     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 27  1  0     0  0
  4 32  1  6     0  0
  3  9  1  0     0  0
 12 15  1  0     0  0
  2  6  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.01908806222316

><pIC50 value against TTDR01183>
7.85387196432176

$$$$

          11280714512D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
    3.8292   -6.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5375   -6.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5417   -5.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -6.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5375   -4.7000    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5292   -7.1667    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  3  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15  9  2  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
  3 18  1  1     0  0
  2 19  1  1     0  0
  8  3  1  0     0  0
  6  4  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.82390874094432

><pIC50 value against TTDR01183>
6

$$$$

          11280715402D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    2.3667   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9417    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3042   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7750   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  2  4  1  1     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 21  2  0     0  0
 15 11  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18  7  2  0     0  0
 19  4  2  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 13  2  0     0  0
  1 24  1  1     0  0
 25 13  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
  8 12  1  0     0  0
  6  5  1  0     0  0
 20  9  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.22184874961636

><pIC50 value against TTDR01183>
7.22184874961636

$$$$

          11280715222D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.6250   -1.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6250   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 12  2  0     0  0
 16  9  2  0     0  0
 17  6  2  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
  6  3  1  0     0  0
  8 14  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.93181413825384

><pIC50 value against TTDR01183>
5.67778070526608

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    0.8417   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8667   -1.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -4.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8625   -2.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -1.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1875   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.0250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
 11  8  1  1     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16  2  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 18  1  0     0  0
 20  8  2  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  2 25  1  1     0  0
  3 26  1  1     0  0
 27  4  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
  6  9  1  0     0  0
 16 21  1  0     0  0
  3 15  1  0     0  0
 19 11  1  0     0  0
 35 36  2  0     0  0
 33 37  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.44369749923271

><pIC50 value against TTDR01183>
10

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 28  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.76447155309245

><pIC50 value against TTDR01183>
10

$$$$

          11280715432D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.4708    0.0833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20 26  2  0     0  0
 21  3  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
  7  3  1  0     0  0
 15 10  1  0     0  0
  9 11  2  0     0  0
 20 25  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.5654310959658

><pIC50 value against TTDR01183>
6.09636748391576

$$$$

          11280715252D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9500    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
  1 20  1  1     0  0
  3 21  1  1     0  0
 22  4  1  0     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
  9 10  1  0     0  0
  8  4  1  0     0  0
  6  3  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
6.23657200643706

$$$$

          11280715192D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.7167   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2417   -7.2875    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3792   -6.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3125   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5167   -5.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -5.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9542   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -6.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3000   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -6.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -6.8750    0.0000 O   0  5  0  0  0  0           0  0  0
    7.5417   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -8.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -7.6917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8 22  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  3  1  0     0  0
 20  1  2  0     0  0
 21  3  2  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
  2 26  1  1     0  0
  4 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 12 32  1  6     0  0
 17  6  1  0     0  0
  7  9  1  0     0  0
 23 12  1  0     0  0
  8 11  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDR01182>
9

><pIC50 value against TTDR01183>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    2.8667   -0.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8042    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8667   -1.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5792   -1.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2250   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5792   -2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    1.8208    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0292   -0.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9375   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  6  2  1  1     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  3  1  0     0  0
 18 23  1  0     0  0
 19  5  2  0     0  0
 20  5  1  0     0  0
 21  2  2  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
  1 24  1  1     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
  3 27  1  1     0  0
 28 29  1  0     0  0
 29 20  2  0     0  0
 30 19  1  0     0  0
 16 15  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 30 28  2  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.4089353929735

><pIC50 value against TTDR01183>
10

$$$$

          11280715432D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.5208    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20  7  2  0     0  0
 21 19  2  0     0  0
 22  3  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 18  2  0     0  0
 26 24  2  0     0  0
  7  3  1  0     0  0
 15 10  1  0     0  0
  9 11  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.79588001734407

><pIC50 value against TTDR01183>
6.87289520163519

$$$$

  SciTegic10041218072D

 35 38  0  0  1  0            999 V2000
   10.8505   -4.0270    0.0000 C   0  0
    9.8116   -5.0639    0.0000 C   0  0  2  0  0  0
   10.5959   -4.8065    0.0000 C   0  0  2  0  0  0
    9.8073   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6485   -7.1380    0.0000 C   0  0
    7.6470   -6.3133    0.0000 C   0  0
    6.9440   -7.5487    0.0000 C   0  0
    8.3628   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0802   -6.3107    0.0000 C   0  0  1  0  0  0
   11.6521   -3.8662    0.0000 N   0  0
    6.2324   -7.1405    0.0000 C   0  0
    5.5278   -7.5513    0.0000 C   0  0
    9.0885   -4.6444    0.0000 C   0  0
    6.9341   -8.3677    0.0000 C   0  0
    6.9356   -9.1867    0.0000 N   0  0
    8.3658   -7.5462    0.0000 C   0  0
    6.9410   -5.9051    0.0000 C   0  0
   11.0862   -5.4768    0.0000 C   0  0
    8.3613   -5.0552    0.0000 C   0  0
   10.5984   -6.1544    0.0000 C   0  0
    9.0817   -7.1354    0.0000 C   0  0
    6.2309   -6.3158    0.0000 C   0  0
   10.3147   -3.4137    0.0000 O   0  0
    5.5293   -8.3702    0.0000 O   0  0
   11.9179   -3.0866    0.0000 C   0  0
   12.1991   -4.4681    0.0000 C   0  0
    4.8162   -7.1431    0.0000 O   0  0
    9.8044   -4.2449    0.0000 C   0  0
   11.9446   -5.2534    0.0000 C   0  0
   13.0008   -4.3074    0.0000 C   0  0
   11.3708   -2.4734    0.0000 C   0  0
   12.7195   -2.9146    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  6  2  0
  6  8  1  0
  7  5  1  0
  8 19  1  0
  9  4  1  0
 10  1  1  0
 11 22  1  0
 12 11  1  0
 13  2  1  0
 14  7  1  0
 15 14  3  0
 16 21  1  0
 17  6  1  0
 18  3  1  0
 19 13  1  0
 20 18  1  0
 21  9  1  0
 22 17  2  0
 23  1  2  0
 24 12  2  0
 25 10  1  0
 26 10  1  0
 27 12  1  0
  2 28  1  1
 29 26  1  0
 30 26  1  0
 31 25  1  0
 32 25  1  0
 20  4  1  0
  8  9  1  0
 16  5  1  0
 11  7  2  0
  8 33  1  6
  9 34  1  1
  4 35  1  6
M  END

><pIC50 value against TTDR01182>
6.69897000433602

><pIC50 value against TTDR01183>
6.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.5167   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -2.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -4.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -3.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -2.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -1.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  8  9  1  1     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
  6  5  1  0     0  0
 14 21  1  0     0  0
 12  3  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.88605664769316

><pIC50 value against TTDR01183>
8.45593195564972

$$$$

          11280715182D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -2.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4500   -2.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2625   -2.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    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 17  1  0     0  0
  5  9  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  2  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18  3  1  0     0  0
 19 11  2  0     0  0
 20  9  1  0     0  0
 21  7  1  0     0  0
 22  5  2  0     0  0
 23 21  1  0     0  0
 24 15  2  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
  1 28  1  1     0  0
  2 29  1  1     0  0
 30  8  2  0     0  0
 31 14  2  0     0  0
 32 33  2  0     0  0
 33 31  1  0     0  0
 18 20  1  0     0  0
  7  4  1  0     0  0
 12 23  1  0     0  0
 19 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.2518119729938

><pIC50 value against TTDR01183>
10

$$$$

  SciTegic10041218042D

 35 38  0  0  1  0            999 V2000
   10.8361   -4.0349    0.0000 C   0  0
    9.8034   -5.0761    0.0000 C   0  0  2  0  0  0
   10.5853   -4.8230    0.0000 C   0  0  2  0  0  0
    9.7943   -5.8965    0.0000 C   0  0  2  0  0  0
    9.0838   -6.3034    0.0000 C   0  0  1  0  0  0
    8.3699   -5.8899    0.0000 C   0  0  1  0  0  0
   11.6475   -3.8692    0.0000 N   0  0
    7.6595   -6.3051    0.0000 C   0  0
    7.6629   -7.1296    0.0000 C   0  0
    9.0895   -4.6543    0.0000 C   0  0
   11.0627   -5.4832    0.0000 C   0  0
   10.5782   -6.1474    0.0000 C   0  0
    8.3666   -5.0653    0.0000 C   0  0
    9.0871   -7.1238    0.0000 C   0  0
    6.9457   -5.8999    0.0000 C   0  0
   10.2922   -3.4249    0.0000 O   0  0
    4.0997   -7.5565    0.0000 C   0  0
    8.3767   -7.5390    0.0000 C   0  0
    6.9525   -7.5490    0.0000 C   0  0
    4.0948   -8.3811    0.0000 O   0  0
   12.1998   -4.4874    0.0000 C   0  0
   11.9067   -3.0893    0.0000 C   0  0
    6.2386   -7.1355    0.0000 C   0  0
    6.2353   -6.3109    0.0000 C   0  0
    9.7958   -4.2474    0.0000 C   0  0
    4.8102   -7.1413    0.0000 C   0  0
    3.3776   -7.1472    0.0000 O   0  0
    5.5282   -7.5507    0.0000 C   0  0
   12.7139   -2.9153    0.0000 C   0  0
   11.3544   -2.4711    0.0000 C   0  0
   11.9406   -5.2673    0.0000 C   0  0
   13.0069   -4.3134    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  4  1  0
  6 13  1  0
  7  1  1  0
  8  6  1  0
  9  8  2  0
 10  2  1  0
 11  3  1  0
 12 11  1  0
 13 10  1  0
 14  5  1  0
 15  8  1  0
 16  1  2  0
 17 26  1  0
 18 14  1  0
 19  9  1  0
 20 17  2  0
 21  7  1  0
 22  7  1  0
 23 24  1  0
 24 15  2  0
  2 25  1  1
 26 28  1  0
 27 17  1  0
 28 23  1  0
 29 22  1  0
 30 22  1  0
 31 21  1  0
 32 21  1  0
  4 12  1  0
  6  5  1  0
  9 18  1  0
 19 23  2  0
  6 33  1  6
  5 34  1  1
  4 35  1  6
M  END

><pIC50 value against TTDR01182>
6.53760200210104

><pIC50 value against TTDR01183>
6.53760200210104

$$$$

  SciTegic10041218062D

 34 37  0  0  1  0            999 V2000
   10.8501   -4.0273    0.0000 C   0  0
    9.8114   -5.0640    0.0000 C   0  0  2  0  0  0
    6.2328   -7.1403    0.0000 C   0  0
   10.5956   -4.8067    0.0000 C   0  0  2  0  0  0
    9.8071   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6487   -7.1378    0.0000 C   0  0
    7.6472   -6.3132    0.0000 C   0  0
    6.9443   -7.5485    0.0000 C   0  0
    8.3629   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0801   -6.3106    0.0000 C   0  0  1  0  0  0
   11.6515   -3.8666    0.0000 N   0  0
    5.5284   -7.5510    0.0000 C   0  0
    9.0884   -4.6446    0.0000 C   0  0
    6.2313   -6.3158    0.0000 C   0  0
    6.9413   -5.9051    0.0000 C   0  0
    8.3659   -7.5459    0.0000 C   0  0
   11.0858   -5.4769    0.0000 C   0  0
    8.3614   -5.0553    0.0000 C   0  0
   10.5980   -6.1544    0.0000 C   0  0
    9.0816   -7.1352    0.0000 C   0  0
   10.3144   -3.4142    0.0000 O   0  0
    5.5299   -8.3698    0.0000 O   0  0
    6.9457   -8.3673    0.0000 F   0  0
   12.1985   -4.4684    0.0000 C   0  0
   11.9173   -3.0872    0.0000 C   0  0
    4.8169   -7.1429    0.0000 O   0  0
    9.8042   -4.2452    0.0000 C   0  0
   12.7188   -2.9151    0.0000 C   0  0
   11.9440   -5.2536    0.0000 C   0  0
   13.0000   -4.3077    0.0000 C   0  0
   11.3704   -2.4740    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 14  2  0
  4  1  1  1
  5  2  1  0
  6  7  1  0
  7  9  1  0
  8  6  2  0
  9 18  1  0
 10  5  1  0
 11  1  1  0
 12  3  1  0
 13  2  1  0
 14 15  1  0
 15  7  2  0
 16 20  1  0
 17  4  1  0
 18 13  1  0
 19 17  1  0
 20 10  1  0
 21  1  2  0
 22 12  2  0
 23  8  1  0
 24 11  1  0
 25 11  1  0
 26 12  1  0
  2 27  1  1
 28 25  1  0
 29 24  1  0
 30 24  1  0
 31 25  1  0
 19  5  1  0
  9 10  1  0
 16  6  1  0
  3  8  1  0
  9 32  1  6
 10 33  1  1
  5 34  1  6
M  END

><pIC50 value against TTDR01182>
8

><pIC50 value against TTDR01183>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    0.3667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4000   -0.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0417   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7125   -1.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0417   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -0.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
 10  8  1  1     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 12  1  0     0  0
 20  8  2  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
  2 25  1  1     0  0
  3 26  1  1     0  0
 27  4  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
  6  5  1  0     0  0
 16 24  1  0     0  0
  3 14  1  0     0  0
 18 10  1  0     0  0
 35 36  2  0     0  0
 33 37  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.19382002601611

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 41  0     1  0            999 V2000
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.1250    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  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
 10  9  1  1     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15  2  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23  9  2  0     0  0
 24 14  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 14  2  0     0  0
 29 20  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
  2 32  1  1     0  0
 33  3  1  0     0  0
  4 34  1  1     0  0
 35  6  1  0     0  0
  5  7  1  0     0  0
 15 24  1  0     0  0
  4 16  1  0     0  0
 10 19  1  0     0  0
 31 21  1  0     0  0
 30 20  1  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.20760831050175

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
 24 28  1  0     0  0
  2 25  1  1     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 29 24  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.13076828026902

><pIC50 value against TTDR01183>
9

$$$$

          11280715112D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.9750    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20  9  2  0     0  0
 21 27  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 18  1  0     0  0
 28 26  2  0     0  0
  1 29  1  1     0  0
  2 30  1  1     0  0
 31 26  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 19 17  1  0     0  0
  5  7  1  0     0  0
 10  3  1  0     0  0
 21 12  1  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.3767507096021

><pIC50 value against TTDR01183>
10

$$$$

  SciTegic10041218072D

 31 34  0  0  1  0            999 V2000
    9.7927   -5.0730    0.0000 C   0  0  1  0  0  0
    9.7942   -5.8957    0.0000 C   0  0  2  0  0  0
    9.0827   -6.3084    0.0000 C   0  0  1  0  0  0
   10.8306   -4.0275    0.0000 C   0  0
    8.3736   -5.8983    0.0000 C   0  0  1  0  0  0
   10.5807   -4.8164    0.0000 C   0  0  1  0  0  0
    7.6659   -6.3072    0.0000 C   0  0
    7.6598   -7.1299    0.0000 C   0  0
   11.6415   -3.8546    0.0000 N   0  0
    9.0797   -4.6592    0.0000 C   0  0
    5.5200   -7.5376    0.0000 C   0  0
    6.2391   -7.1249    0.0000 C   0  0
    8.3720   -5.0757    0.0000 C   0  0
   10.5831   -6.1456    0.0000 C   0  0
   11.0618   -5.4820    0.0000 C   0  0
    6.9521   -7.5463    0.0000 C   0  0
    9.0881   -7.1311    0.0000 C   0  0
    6.9567   -5.8971    0.0000 C   0  0
   10.2810   -3.4153    0.0000 O   0  0
    8.3766   -7.5399    0.0000 C   0  0
    6.2376   -6.3022    0.0000 C   0  0
   12.1911   -4.4706    0.0000 C   0  0
    5.5140   -8.3679    0.0000 O   0  0
    4.8032   -7.1275    0.0000 O   0  0
    9.7912   -4.2465    0.0000 C   0  0
   13.0021   -4.2901    0.0000 C   0  0
   11.9412   -5.2519    0.0000 C   0  0
   12.7749   -5.0523    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  2  1  0
  6  4  1  1
  5 13  1  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  4  1  0
 10  1  1  0
 11 12  1  0
 12 21  1  0
 13 10  1  0
 14  2  1  0
 15  6  1  0
 16  8  1  0
 17  3  1  0
 18  7  1  0
 19  4  2  0
 20 17  1  0
 21 18  2  0
 22  9  1  0
 23 11  2  0
 24 11  1  0
  1 25  1  1
 26 22  1  0
 27 22  1  0
 28 22  1  0
 14 15  1  0
  3  5  1  0
  8 20  1  0
 16 12  2  0
  5 29  1  6
  3 30  1  1
  2 31  1  6
M  END

><pIC50 value against TTDR01182>
7.36653154442041

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 18  1  0     0  0
 22 12  2  0     0  0
 23 19  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 23  1  0     0  0
 27 19  2  0     0  0
 28 23  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 15 17  1  0     0  0
  6  4  1  0     0  0
 10 21  1  0     0  0
 16 12  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.88941028970075

><pIC50 value against TTDR01183>
9

$$$$

          11280714582D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    6.1542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9000   -3.9250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9667   -5.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -4.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -5.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9667   -6.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -3.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2292   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1125   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -7.0500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  1     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18  1  2  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
 23 20  2  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
  2 26  1  1     0  0
  4 27  1  1     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
  9 33  1  6     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  9 21  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.39794000867204

><pIC50 value against TTDR01183>
7.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 12  2  0     0  0
  1 24  1  1     0  0
 25 22  1  0     0  0
  2 26  1  1     0  0
 27 19  2  0     0  0
 28 22  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 15 17  1  0     0  0
  6  4  1  0     0  0
 10 21  1  0     0  0
 16 12  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.83863199776503

><pIC50 value against TTDR01183>
10

$$$$

          11280715122D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -6.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  9  2  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 13  2  0     0  0
 23 31  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26  6  2  0     0  0
 27 21  2  0     0  0
 28 23  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 19  1  0     0  0
  1 32  1  1     0  0
 33 35  1  0     0  0
  2 34  1  1     0  0
 35 30  2  0     0  0
 36 29  1  0     0  0
 37 33  1  0     0  0
 38 24  1  0     0  0
 39 24  1  0     0  0
 40 24  1  0     0  0
 20 18  1  0     0  0
  5  7  1  0     0  0
  3 10  1  0     0  0
 12 23  1  0     0  0
 27 22  1  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.46852108295774

><pIC50 value against TTDR01183>
10

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 12  2  0     0  0
  1 24  1  1     0  0
 25 22  1  0     0  0
  2 26  1  1     0  0
 27 19  2  0     0  0
 28 22  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 17 15  1  0     0  0
  4  6  1  0     0  0
 21 10  1  0     0  0
 12 16  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.88605664769316

><pIC50 value against TTDR01183>
9

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 32  0     1  0            999 V2000
    5.5667   -2.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4167   -3.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5667   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8500   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  5  4  1  1     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 22  1  0     0  0
 19  4  2  0     0  0
 20 28  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
  3  9  1  0     0  0
 20 27  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.06550154875643

><pIC50 value against TTDR01183>
7.48148606012211

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    1.5417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7000   -0.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -0.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6917   -1.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9750   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1250   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  7 10  1  0     0  0
 14 20  1  0     0  0
 13  3  1  0     0  0
 17  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.39794000867204

><pIC50 value against TTDR01183>
8.4089353929735

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.8417   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.3292    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 11  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  3  1  0     0  0
 17 12  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
  5  4  2  0     0  0
 10  7  1  0     0  0
 19 12  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.72124639904717

><pIC50 value against TTDR01183>
5.79588001734407

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.7875    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7875   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 23  1  0     0  0
 17  6  1  0     0  0
 18  5  2  0     0  0
 19 12  2  0     0  0
 20  7  2  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 28  2  0     0  0
 24  3  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 15  1  0     0  0
  7  3  1  0     0  0
 17 10  1  0     0  0
  9 11  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.1505805862031

><pIC50 value against TTDR01183>
6.59345981956605

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    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  6  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
  2 20  1  1     0  0
  3 21  1  1     0  0
  9 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
  6  5  1  0     0  0
 18 15  1  0     0  0
  2 11  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.60205999132796

><pIC50 value against TTDR01183>
6.06600683616876

$$$$

  SciTegic10041218062D

 34 37  0  0  1  0            999 V2000
   10.8501   -4.0273    0.0000 C   0  0
    9.8114   -5.0640    0.0000 C   0  0  2  0  0  0
   10.5956   -4.8067    0.0000 C   0  0  2  0  0  0
    9.8071   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6487   -7.1378    0.0000 C   0  0
    7.6472   -6.3132    0.0000 C   0  0
    8.3629   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0801   -6.3106    0.0000 C   0  0  1  0  0  0
    6.9443   -7.5485    0.0000 C   0  0
   11.6515   -3.8666    0.0000 N   0  0
    6.2328   -7.1403    0.0000 C   0  0
    5.5284   -7.5510    0.0000 C   0  0
    9.0884   -4.6446    0.0000 C   0  0
    8.3659   -7.5459    0.0000 C   0  0
    6.9413   -5.9051    0.0000 C   0  0
   11.0858   -5.4769    0.0000 C   0  0
    8.3614   -5.0553    0.0000 C   0  0
   10.5980   -6.1544    0.0000 C   0  0
    9.0816   -7.1352    0.0000 C   0  0
    6.2313   -6.3158    0.0000 C   0  0
   10.3144   -3.4142    0.0000 O   0  0
    5.5299   -8.3698    0.0000 O   0  0
   11.9173   -3.0872    0.0000 C   0  0
   12.1985   -4.4684    0.0000 C   0  0
    4.8169   -7.1429    0.0000 O   0  0
    9.8042   -4.2452    0.0000 C   0  0
    6.9457   -8.3673    0.0000 C   0  0
   12.7188   -2.9151    0.0000 C   0  0
   11.9440   -5.2536    0.0000 C   0  0
   13.0000   -4.3077    0.0000 C   0  0
   11.3704   -2.4740    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  6  2  0
  6  7  1  0
  7 17  1  0
  8  4  1  0
  9  5  1  0
 10  1  1  0
 11 20  1  0
 12 11  1  0
 13  2  1  0
 14 19  1  0
 15  6  1  0
 16  3  1  0
 17 13  1  0
 18 16  1  0
 19  8  1  0
 20 15  2  0
 21  1  2  0
 22 12  2  0
 23 10  1  0
 24 10  1  0
 25 12  1  0
  2 26  1  1
 27  9  1  0
 28 23  1  0
 29 24  1  0
 30 24  1  0
 31 23  1  0
 18  4  1  0
  7  8  1  0
 14  5  1  0
 11  9  2  0
  7 32  1  6
  8 33  1  1
  4 34  1  6
M  END

><pIC50 value against TTDR01182>
6.58502665202918

><pIC50 value against TTDR01183>
6.58502665202918

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -0.9208   -4.1625    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9250   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2292   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6333   -5.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2083   -3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5042   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3458   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2125   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -1.8917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9250   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.4000    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 11 19  1  1     0  0
  1 20  1  1     0  0
  3 21  1  1     0  0
 22  4  1  0     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 10  9  1  0     0  0
  4  8  1  0     0  0
  6  3  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDR01182>
9.30102999566398

><pIC50 value against TTDR01183>
6.81247927916354

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 29  0     1  0            999 V2000
    0.0167   -3.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -4.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0042   -4.0542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1333   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7083   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0667   -2.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5583   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -3.6417    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  1  1  0     0  0
  5  3  1  0     0  0
  6 14  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 15  2  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20  8  1  0     0  0
 21 20  2  0     0  0
 22 19  2  0     0  0
 23 16  1  0     0  0
  1 24  1  1     0  0
  3 25  1  1     0  0
  9 13  1  0     0  0
  6  7  1  0     0  0
 18  5  1  0     0  0
 21 11  1  0     0  0
 19 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.84771165561694

><pIC50 value against TTDR01183>
6.84771165561694

$$$$

  SciTegic10041218072D

 34 37  0  0  1  0            999 V2000
   10.8501   -4.0273    0.0000 C   0  0
    9.8114   -5.0640    0.0000 C   0  0  2  0  0  0
    6.2328   -7.1403    0.0000 C   0  0
   10.5956   -4.8067    0.0000 C   0  0  2  0  0  0
    9.8071   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6487   -7.1378    0.0000 C   0  0
    7.6472   -6.3132    0.0000 C   0  0
    6.9443   -7.5485    0.0000 C   0  0
    8.3629   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0801   -6.3106    0.0000 C   0  0  1  0  0  0
   11.6515   -3.8666    0.0000 N   0  0
    5.5284   -7.5510    0.0000 C   0  0
    9.0884   -4.6446    0.0000 C   0  0
    6.2313   -6.3158    0.0000 C   0  0
    6.9413   -5.9051    0.0000 C   0  0
    8.3659   -7.5459    0.0000 C   0  0
   11.0858   -5.4769    0.0000 C   0  0
    8.3614   -5.0553    0.0000 C   0  0
   10.5980   -6.1544    0.0000 C   0  0
    9.0816   -7.1352    0.0000 C   0  0
   10.3144   -3.4142    0.0000 O   0  0
    5.5299   -8.3698    0.0000 O   0  0
    6.9457   -8.3673    0.0000 Cl  0  0
   12.1985   -4.4684    0.0000 C   0  0
   11.9173   -3.0872    0.0000 C   0  0
    4.8169   -7.1429    0.0000 O   0  0
    9.8042   -4.2452    0.0000 C   0  0
   12.7188   -2.9151    0.0000 C   0  0
   11.9440   -5.2536    0.0000 C   0  0
   13.0000   -4.3077    0.0000 C   0  0
   11.3704   -2.4740    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 14  2  0
  4  1  1  1
  5  2  1  0
  6  7  1  0
  7  9  1  0
  8  6  2  0
  9 18  1  0
 10  5  1  0
 11  1  1  0
 12  3  1  0
 13  2  1  0
 14 15  1  0
 15  7  2  0
 16 20  1  0
 17  4  1  0
 18 13  1  0
 19 17  1  0
 20 10  1  0
 21  1  2  0
 22 12  2  0
 23  8  1  0
 24 11  1  0
 25 11  1  0
 26 12  1  0
  2 27  1  1
 28 25  1  0
 29 24  1  0
 30 24  1  0
 31 25  1  0
 19  5  1  0
  9 10  1  0
 16  6  1  0
  3  8  1  0
  9 32  1  6
 10 33  1  1
  5 34  1  6
M  END

><pIC50 value against TTDR01182>
6.92081875395237

><pIC50 value against TTDR01183>
6.92081875395237

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -1.1958   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  8  9  1  1     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17 12  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22  9  2  0     0  0
 23 14  2  0     0  0
 24 17  1  0     0  0
  2 25  1  1     0  0
 26 14  1  0     0  0
  3 27  1  1     0  0
 28 12  1  0     0  0
 29 10  1  0     0  0
 30 17  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
  4  6  1  0     0  0
 21 16  1  0     0  0
 15  3  1  0     0  0
  8 20  1  0     0  0
 32 24  2  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.76955107862173

><pIC50 value against TTDR01183>
6.76955107862173

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    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  6  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
  2 20  1  1     0  0
  3 21  1  1     0  0
  9 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 27  1  0     0  0
  6  5  1  0     0  0
 18 15  1  0     0  0
  2 11  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.06550154875643

><pIC50 value against TTDR01183>
5.97881070093006

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
 22  3  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 15 12  1  0     0  0
  6  2  1  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.76955107862173

><pIC50 value against TTDR01183>
6.66154350639539

$$$$

          11280715192D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -6.5667    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 26  2  0     0  0
 22 11  2  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
  1 27  1  1     0  0
  2 28  1  1     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 24  2  0     0  0
 32 24  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 25 21  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.45717457304082

><pIC50 value against TTDR01183>
8.65757731917779

$$$$

          11280715332D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -0.7333    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5417    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9917    0.9583    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5583   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    0.2333    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  2  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  8  1  0     0  0
 14 35  1  0     0  0
 15  5  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 28  1  0     0  0
 25 29  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 23  2  0     0  0
 29 21  2  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 33 16  1  0     0  0
 34  7  2  0     0  0
 35 38  1  0     0  0
 36 16  2  0     0  0
 37 33  1  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 39  2  0     0  0
  6  9  2  0     0  0
 36 40  1  0     0  0
 18 10  1  0     0  0
 25 27  2  0     0  0
 24 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.30102999566398

><pIC50 value against TTDR01183>
6.46852108295774

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    3.8917   -0.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8667   -1.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8625   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -0.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8792   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5375   -1.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5250   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.5000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  4  7  1  1     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20 18  2  0     0  0
 21 16  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  8  6  1  0     0  0
 14 15  1  0     0  0
  3  9  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.63827216398241

><pIC50 value against TTDR01183>
8.61978875828839

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    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  1  1  1     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  5  1  0     0  0
  8 11  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  3  1  0     0  0
 13 10  2  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  4  1  0     0  0
 18 17  1  0     0  0
 19  7  1  0     0  0
 20  1  2  0     0  0
 21 19  1  0     0  0
 22 14  2  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 14  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 18  5  1  0     0  0
  6  7  1  0     0  0
 21 12  1  0     0  0
  8 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
7.69897000433602

$$$$

          11280715282D 1   1.00000     0.00000     0

 36 42  0     1  0            999 V2000
    4.3500   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -4.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -4.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9000   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -2.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4667   -2.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7250   -1.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8500   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -2.5792    0.0000 H   0  0  0  0  0  0           0  0  0
    7.1250   -3.5125    0.0000 H   0  0  0  0  0  0           0  0  0
    7.7417   -0.3667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10 12  1  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  1  1  0     0  0
 14  6  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 31  1  0     0  0
 20 26  1  0     0  0
 21 24  1  0     0  0
 22 25  1  0     0  0
 23  7  2  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 19  2  0     0  0
 28 22  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 17  1  0     0  0
  1 32  1  1     0  0
  2 33  1  1     0  0
 21 34  1  6     0  0
 20 35  1  1     0  0
 22 36  1  1     0  0
 16 18  1  0     0  0
  6  5  1  0     0  0
  3  9  1  0     0  0
 11 19  1  0     0  0
 30 22  1  0     0  0
 21 29  1  0     0  0
 21 28  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.95860731484177

><pIC50 value against TTDR01183>
10.1549019599857

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    6.8292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -2.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9000   -3.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6125   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3250   -3.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -1.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -0.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4250   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.4167    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  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8  6  1  0     0  0
  9 14  2  0     0  0
 10  5  2  0     0  0
 11  2  1  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 19  1  0     0  0
 22 13  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
  3 25  1  1     0  0
 26 13  1  0     0  0
  4 27  1  1     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 17  6  1  0     0  0
  7  8  1  0     0  0
 21  5  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.15490195998574

><pIC50 value against TTDR01183>
8.15490195998574

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    1.6917   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8500   -1.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9875   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -1.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4125   -2.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2750   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.8417    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.4375   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22 12  2  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  7 10  1  0     0  0
 14 20  1  0     0  0
 13  3  1  0     0  0
 17  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.01322826573375

><pIC50 value against TTDR01183>
8.67778070526608

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.7917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9500   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5042   -6.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2167   -4.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -4.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2250   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  9  8  1  1     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  6  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19  8  2  0     0  0
 20 12  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25  4  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
  6  5  1  0     0  0
 15 22  1  0     0  0
 13  3  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.06048074738138

><pIC50 value against TTDR01183>
8.76955107862173

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    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 14  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  8  2  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 10  1  0     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
  9 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 17 15  1  0     0  0
  4  5  1  0     0  0
 13  6  1  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.79588001734407

><pIC50 value against TTDR01183>
6.52578373592374

$$$$

          11280715282D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    1.4042   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7583   -4.1792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7583   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3875   -3.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0458   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2667   -1.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6667   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0458   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4708   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8958   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1750   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  5  4  1  1     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 23  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  4  2  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
  9  7  1  0     0  0
 15 16  1  0     0  0
  3 10  1  0     0  0
 11 18  1  0     0  0
 33 37  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.1249387366083

><pIC50 value against TTDR01183>
9.88605664769316

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    3.4750   -6.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3250   -7.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -7.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2625   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0292   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.2250    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  1  1  0     0  0
  9  5  1  1     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 16 18  1  0     0  0
  7  6  1  0     0  0
  3 10  1  0     0  0
 11 19  1  0     0  0
 32 36  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.52287874528034

><pIC50 value against TTDR01183>
10.0457574905607

$$$$

          11280715282D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    2.9542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.1667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2583   -4.3917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2583   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8875   -4.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4542   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1667   -4.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4542   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6750   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0292   -1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17  3  1  0     0  0
 18  1  2  0     0  0
 19 23  1  0     0  0
 20 19  2  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
  2 24  1  1     0  0
  3 25  1  1     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
  6 16  1  0     0  0
  8  7  1  0     0  0
  4 10  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.72124639904717

><pIC50 value against TTDR01183>
9.44369749923271

$$$$

          11280715072D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.8417   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.9417    0.0000 P   0  0  3  0  0  0           0  0  0
    1.5542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.3292    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 11  1  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  1  1  0     0  0
 16  3  1  0     0  0
 17 12  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
  4  5  2  0     0  0
 10  8  1  0     0  0
 19 12  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.72124639904717

><pIC50 value against TTDR01183>
5.79588001734407

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -2.8167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -2.0542    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  1  1  0     0  0
  5 15  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 25  1  0     0  0
 20 12  1  0     0  0
 21  6  2  0     0  0
 22 19  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
  1 26  1  1     0  0
 27 30  1  0     0  0
  2 28  1  1     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 27  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 18 16  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 19 10  1  0     0  0
 36 35  1  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.50863830616573

><pIC50 value against TTDR01183>
10

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 34  0     1  0            999 V2000
    3.4500   -2.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -3.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2500   -4.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2375   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2417   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.0042    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  8  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 16  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  2  2  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17 12  2  0     0  0
 18  4  1  0     0  0
 19 10  1  0     0  0
 20 19  1  0     0  0
 21 23  1  0     0  0
 22 21  2  0     0  0
 23 18  1  0     0  0
  3 24  1  1     0  0
  4 25  1  1     0  0
 26 12  1  0     0  0
 27 17  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
 17  9  1  0     0  0
 15  6  1  0     0  0
 29 27  2  0     0  0
  8 10  1  0     0  0
 20  7  1  0     0  0
 21 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.11350927482752

><pIC50 value against TTDR01183>
6.31875876262441

$$$$

          11280714582D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.2042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0167   -5.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9500   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7292   -5.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0167   -3.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3042   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2792   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.6375    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  1  1  1     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13 23  1  0     0  0
 14  8  1  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18  3  1  0     0  0
 19  1  2  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
  6 17  1  0     0  0
  7  8  1  0     0  0
  5 11  2  0     0  0
 13 10  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.34678748622466

><pIC50 value against TTDR01183>
6.34678748622466

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4250   -4.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1042   -3.4750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    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  7  1  0     0  0
  5  1  1  0     0  0
  6 20  1  0     0  0
  7 14  1  0     0  0
 11  8  1  1     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18 10  1  0     0  0
 19  7  2  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22  4  2  0     0  0
 23  2  1  0     0  0
 24 11  1  0     0  0
 25 35  1  0     0  0
 26  8  2  0     0  0
 27 16  2  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30  9  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 25  2  0     0  0
 35 23  1  0     0  0
  1 36  1  1     0  0
  2 37  1  1     0  0
 24 21  1  0     0  0
  6 10  1  0     0  0
 13  3  1  0     0  0
 25 15  1  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.39794000867204

><pIC50 value against TTDR01183>
10

$$$$

          11280714502D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.7625   -4.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7542   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7000   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2875   -2.9000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3750   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.3167    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  2  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  9  8  1  1     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13 20  1  0     0  0
 14  1  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 17  1  0     0  0
 19  8  2  0     0  0
 20 14  1  0     0  0
 21  4  1  0     0  0
 22 10  1  0     0  0
 23 13  2  0     0  0
  1 24  1  1     0  0
  3 25  1  1     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 13  4  1  0     0  0
 16 12  1  0     0  0
  6  3  1  0     0  0
  9 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.14935376481693

><pIC50 value against TTDR01183>
6.35951856302958

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9500    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  6  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
  2 20  1  1     0  0
  3 21  1  1     0  0
  9 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
  6  5  1  0     0  0
 18 15  1  0     0  0
  2 11  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.23657200643706

><pIC50 value against TTDR01183>
6.14691047014813

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    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  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
  2 20  1  1     0  0
 21  4  1  0     0  0
  3 22  1  1     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
  8  5  1  0     0  0
 17 14  1  0     0  0
  3 12  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.02227639471115

><pIC50 value against TTDR01183>
5.67366413907125

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4250   -3.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3625   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1042   -3.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    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 15  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18 24  2  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21  6  2  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 25 12  2  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
  1 29  1  1     0  0
  2 30  1  1     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 23  2  0     0  0
 16 19  1  0     0  0
  5  4  1  0     0  0
 11 22  1  0     0  0
 17 12  1  0     0  0
 18 31  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.90308998699194

><pIC50 value against TTDR01183>
10

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
  1 20  1  1     0  0
  3 21  1  1     0  0
 22  4  1  0     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
  9 10  1  0     0  0
  8  4  1  0     0  0
  6  3  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.24412514432751

><pIC50 value against TTDR01183>
6.48148606012211

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -6.7750    0.0000 O   0  5  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  1  1  1     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9 23  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  1  2  0     0  0
 22  4  2  0     0  0
 23 16  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
  7 19  1  0     0  0
 10  8  1  0     0  0
  5 13  2  0     0  0
 11  9  2  0     0  0
M  CHG  2   4   1  20  -1
M  END

><pIC50 value against TTDR01182>
6.22914798835786

><pIC50 value against TTDR01183>
6.22914798835786

$$$$

          11280715242D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    3.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9500    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  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
  2 20  1  1     0  0
 21  4  1  0     0  0
  3 22  1  1     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
  8  5  1  0     0  0
 17 14  1  0     0  0
  3 12  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.07572071393812

><pIC50 value against TTDR01183>
8.26760624017703

$$$$

          11280714502D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.7625   -4.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9125   -3.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0500   -6.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7542   -5.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6917   -3.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4750   -4.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6583   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6583   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  5  8  1  1     0  0
  9  6  1  0     0  0
 10 19  1  0     0  0
 11 14  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 12  1  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  3 10  1  0     0  0
 13 17  1  0     0  0
  2  7  1  0     0  0
 16  5  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.76955107862173

><pIC50 value against TTDR01183>
9.63827216398241

$$$$

          11280715252D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9625   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 20  1  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
  1 23  1  1     0  0
  3 24  1  1     0  0
  9 25  1  1     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
  9 10  1  0     0  0
  8  4  1  0     0  0
  6  3  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.3767507096021

><pIC50 value against TTDR01183>
5.88605664769316

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -8.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  6  2  1  1     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19  9  1  0     0  0
 20 17  1  0     0  0
 21  2  2  0     0  0
 22 12  2  0     0  0
 23  5  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
  3 27  1  1     0  0
  4 28  1  1     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
  3  7  1  0     0  0
 10 20  1  0     0  0
  9  4  1  0     0  0
  6 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.58502665202918

><pIC50 value against TTDR01183>
7.58502665202918

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -0.5500   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5583   -7.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8750   -6.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6000   -5.1000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1625   -5.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -5.9250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2625   -7.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8750   -7.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1542   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -7.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5583   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -8.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -8.3917    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
  8 18  1  1     0  0
 19 10  2  0     0  0
 11 20  1  1     0  0
  1 21  1  1     0  0
  4 22  1  1     0  0
 23  7  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
  9  8  1  0     0  0
  7 10  1  0     0  0
  4  6  1  0     0  0
 16 11  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.87289520163519

><pIC50 value against TTDR01183>
6.36855623098683

$$$$

          11280715112D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    2.8917   -1.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5917   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8792   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3542   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7292   -1.2042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1708   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8667   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542    0.6583    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9333   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -1.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6417    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    2.0875    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 15  1  0     0  0
  7  5  1  1     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  5  2  0     0  0
 22 19  1  0     0  0
 23 13  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
  1 26  1  1     0  0
 27 29  1  0     0  0
  2 28  1  1     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 18 16  1  0     0  0
  4  6  1  0     0  0
 22 10  1  0     0  0
 13 17  1  0     0  0
 35 34  1  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
9.04575749056067

><pIC50 value against TTDR01183>
9.74472749489669

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    3.2625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3875   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -4.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8 18  1  0     0  0
  9 30  1  0     0  0
 10  5  2  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 23  2  0     0  0
 19  3  1  0     0  0
 20 24  1  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27  4  1  0     0  0
 28  6  1  0     0  0
 29 19  1  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 12 32  1  6     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
  3  6  1  0     0  0
 18 22  1  0     0  0
 28 36  2  0     0  0
 20 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.24108810760203

><pIC50 value against TTDR01183>
7.16115090926274

$$$$

          11280715192D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -5.6792    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 16  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
 15 22  2  0     0  0
 16 14  1  0     0  0
 17  3  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21  6  2  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 12  2  0     0  0
 26 11  2  0     0  0
 27 12  1  0     0  0
  1 28  1  1     0  0
  2 29  1  1     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 24  2  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 17 19  1  0     0  0
  5  4  1  0     0  0
 10 23  1  0     0  0
 18 11  1  0     0  0
 15 30  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.92081875395237

><pIC50 value against TTDR01183>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 29  0     1  0            999 V2000
   -0.0958   -1.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.3375    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1000   -1.9292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2375   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.0750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5333   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8208   -2.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500    0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9583   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 16  1  0     0  0
  8  4  1  0     0  0
  9  2  2  0     0  0
 10 15  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 13  1  0     0  0
 17 11  2  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20 19  1  0     0  0
 21 23  1  0     0  0
 22 21  2  0     0  0
 23 18  1  0     0  0
  1 24  1  1     0  0
  3 25  1  1     0  0
  9 14  1  0     0  0
  7  8  1  0     0  0
 20  5  1  0     0  0
 10 17  1  0     0  0
 21 12  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.81815641205523

><pIC50 value against TTDR01183>
6.81815641205523

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 37  0     1  0            999 V2000
    2.8667   -1.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9375   -2.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0000   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.3500   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.0042    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  4  6  1  1     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15 12  1  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18  2  1  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21 19  2  0     0  0
 22 14  2  0     0  0
 23 18  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 10  2  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 22  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
  8  7  1  0     0  0
 16 17  1  0     0  0
  3  9  1  0     0  0
 22 29  1  0     0  0
 11 19  1  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.82390874094432

><pIC50 value against TTDR01183>
10

$$$$

  SciTegic10041218082D

 35 38  0  0  1  0            999 V2000
   10.8353   -4.0388    0.0000 C   0  0
    9.8030   -5.0721    0.0000 C   0  0  2  0  0  0
   10.5847   -4.8187    0.0000 C   0  0  2  0  0  0
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    9.0838   -6.2996    0.0000 C   0  0  1  0  0  0
    8.3699   -5.8905    0.0000 C   0  0  1  0  0  0
   11.6466   -3.8728    0.0000 N   0  0
    7.6597   -6.3059    0.0000 C   0  0
    7.6633   -7.1304    0.0000 C   0  0
    5.5289   -7.5522    0.0000 C   0  0
    6.2392   -7.1367    0.0000 C   0  0
    9.0890   -4.6588    0.0000 C   0  0
    4.8108   -7.1431    0.0000 C   0  0
   11.0624   -5.4870    0.0000 C   0  0
   10.5781   -6.1513    0.0000 C   0  0
    8.3663   -5.0659    0.0000 C   0  0
    6.9531   -7.5458    0.0000 C   0  0
    9.0875   -7.1241    0.0000 C   0  0
    6.9458   -5.8968    0.0000 C   0  0
   10.2911   -3.4208    0.0000 O   0  0
    8.3772   -7.5395    0.0000 C   0  0
    6.2355   -6.3122    0.0000 C   0  0
    5.5326   -8.3767    0.0000 O   0  0
    4.0923   -7.5585    0.0000 O   0  0
   11.9054   -3.0888    0.0000 C   0  0
   12.1990   -4.4867    0.0000 C   0  0
    4.8071   -6.3186    0.0000 O   0  0
    9.7951   -4.2476    0.0000 C   0  0
   11.3530   -2.4749    0.0000 C   0  0
   11.9401   -5.2707    0.0000 C   0  0
   13.0061   -4.3165    0.0000 C   0  0
   12.7125   -2.9186    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  4  1  0
  6 16  1  0
  7  1  1  0
  8  6  1  0
  9  8  2  0
 10 11  1  0
 11 22  1  0
 12  2  1  0
 13 10  1  0
 14  3  1  0
 15 14  1  0
 16 12  1  0
 17  9  1  0
 18  5  1  0
 19  8  1  0
 20  1  2  0
 21 18  1  0
 22 19  2  0
 23 10  2  0
 24 13  2  0
 25  7  1  0
 26  7  1  0
 27 13  1  0
  2 28  1  1
 29 25  1  0
 30 26  1  0
 31 26  1  0
 32 25  1  0
  4 15  1  0
  6  5  1  0
  9 21  1  0
 11 17  2  0
  6 33  1  6
  5 34  1  1
  4 35  1  6
M  END

><pIC50 value against TTDR01182>
6.82390874094432

><pIC50 value against TTDR01183>
6.82390874094432

$$$$

  SciTegic03291108492D

 27 30  0  0  1  0            999 V2000
    2.1412    2.3608    0.0000 O   0  0
   -3.7516    0.1008    0.0000 O   0  0
   -2.4077   -0.3847    0.0000 N   0  0
    3.2693    1.4837    0.0000 N   0  0
    1.1211    0.9720    0.0000 C   0  0  2  0  0  0
    0.8408    0.1961    0.0000 C   0  0  1  0  0  0
   -0.5031    0.6816    0.0000 C   0  0  1  0  0  0
    0.0287    0.0509    0.0000 C   0  0  1  0  0  0
   -1.3152    0.5364    0.0000 C   0  0  1  0  0  0
    1.9457    0.9452    0.0000 C   0  0  1  0  0  0
   -1.5955   -0.2395    0.0000 C   0  0  2  0  0  0
    0.5893    1.6028    0.0000 C   0  0
   -0.2228    1.4575    0.0000 C   0  0
    1.4922   -0.3102    0.0000 C   0  0
   -0.2516   -0.7250    0.0000 C   0  0
    2.1750    0.1527    0.0000 C   0  0
   -1.8471    1.1671    0.0000 C   0  0
   -1.0637   -0.8702    0.0000 C   0  0
    2.4520    1.5966    0.0000 C   0  0
    1.4810    1.7144    0.0000 C   0  0
   -1.0349    1.3123    0.0000 C   0  0
   -2.9395    0.2460    0.0000 C   0  0
   -2.6592    1.0219    0.0000 C   0  0
    3.7756    2.1350    0.0000 C   0  0
    4.2820    2.7864    0.0000 C   0  0
    4.4270    1.6287    0.0000 C   0  0
    3.1243    2.6414    0.0000 C   0  0
  1 19  2  0
  2 22  2  0
 11  3  1  6
  3 22  1  0
  4 19  1  0
  4 24  1  0
  5  6  1  0
  5 10  1  0
  5 12  1  0
  5 20  1  6
  6  8  1  0
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  7  8  1  0
  7  9  1  0
  7 13  1  1
  8 15  1  6
  9 11  1  0
  9 17  1  0
  9 21  1  6
 10 16  1  0
 10 19  1  6
 11 18  1  0
 12 13  1  0
 14 16  1  0
 15 18  1  0
 17 23  2  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END

><pIC50 value against TTDR01182>


><pIC50 value against TTDR01183>


$$$$

          11280714502D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    6.0917   -3.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9417   -4.8625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9417   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6542   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -4.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0875   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6542   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    0.3958    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9250   -0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542    0.3958    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  1  1  0     0  0
  5 17  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12 26  2  0     0  0
 13 25  1  0     0  0
 14  1  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18  4  1  0     0  0
 19 12  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 29  1  0     0  0
 23 12  1  0     0  0
 24 13  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27  7  2  0     0  0
 28 22  2  0     0  0
 29 20  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 24  1  0     0  0
 18 21  1  0     0  0
  6  5  1  0     0  0
  3  9  1  0     0  0
 10 22  1  0     0  0
 13 19  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.09691001300806

><pIC50 value against TTDR01183>
10

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.5417    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
  8 18  1  1     0  0
 19 10  2  0     0  0
 20 11  1  0     0  0
  1 21  1  1     0  0
  4 22  1  1     0  0
 23  7  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
  8  9  1  0     0  0
 10  7  1  0     0  0
  6  4  1  0     0  0
 11 16  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.87289520163519

><pIC50 value against TTDR01183>
6.36855623098683

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    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  8  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21 19  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 13  2  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 16 18  1  0     0  0
  7  5  1  0     0  0
 11 21  1  0     0  0
 17 13  1  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.85387196432176

><pIC50 value against TTDR01183>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.5167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5250   -2.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -1.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9417   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -2.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -1.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0750   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.9167    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 12  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  8  9  1  1     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21  9  2  0     0  0
 22 19  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
  3 25  1  1     0  0
  4 26  1  1     0  0
 27 19  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
  5 10  1  0     0  0
 14 24  1  0     0  0
  7  4  1  0     0  0
 17  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5

><pIC50 value against TTDR01183>
5.82390874094432

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
 24 29  2  0     0  0
  2 25  1  1     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 30 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.64781748188864

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715112D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1292   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -4.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1042   -3.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7167   -2.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4042   -1.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0792   -2.8042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    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  1  1  0     0  0
  5 19  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10 14  1  0     0  0
 11 17  1  0     0  0
 12  3  2  0     0  0
 13 25  1  0     0  0
 14 26  2  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18 15  1  0     0  0
 19 16  1  0     0  0
 20  4  1  0     0  0
 21 14  1  0     0  0
 22  2  1  0     0  0
 23  8  1  0     0  0
 24 35  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27  7  2  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30  9  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 24  2  0     0  0
 35 22  1  0     0  0
  1 36  1  1     0  0
  2 37  1  1     0  0
 23 20  1  0     0  0
  5  6  1  0     0  0
 11  3  1  0     0  0
 24 12  1  0     0  0
 21 13  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.58502665202918

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    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 13  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 18  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  2  1  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
  8 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 16 14  1  0     0  0
  4  5  1  0     0  0
 12  6  1  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.58502665202918

><pIC50 value against TTDR01183>
6.55284196865778

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.6292   -5.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -6.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6292   -6.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2000   -6.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -6.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3792   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -7.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8250   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -7.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -5.5292    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  1     0  0
  8  5  1  0     0  0
  9  3  2  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 22  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 17  2  0     0  0
 20 15  1  0     0  0
  1 21  1  1     0  0
 22 24  1  0     0  0
  2 23  1  1     0  0
 24  8  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  8  6  1  0     0  0
 13 14  1  0     0  0
  3 12  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6

><pIC50 value against TTDR01183>
8.42021640338319

$$$$

          11280714582D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    6.1917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
  6  3  1  0     0  0
M  END

><pIC50 value against TTDR01182>


><pIC50 value against TTDR01183>


$$$$

          11280715192D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
    5.9625   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2042   -4.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9542   -3.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2125   -4.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5375   -4.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5292   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -1.6250    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  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 19  1  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24  1  1  0     0  0
  3 25  1  1     0  0
  4 26  1  1     0  0
 27 12  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 28 33  1  0     0  0
 29 32  2  0     0  0
  6 17  1  0     0  0
  7  8  1  0     0  0
 11 21  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.22548303427145

><pIC50 value against TTDR01183>
7.99139982823808

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 39  0     1  0            999 V2000
    2.2042   -2.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1792   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -2.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8500   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750    1.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.6125    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  1  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10 12  1  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  1  1  0     0  0
 14  6  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 31  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23  7  2  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 19  2  0     0  0
 28 21  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 17  1  0     0  0
  1 32  1  1     0  0
  2 33  1  1     0  0
 16 18  1  0     0  0
  6  5  1  0     0  0
  3  9  1  0     0  0
 11 19  1  0     0  0
 30 22  1  0     0  0
 29 21  1  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.95860731484177

><pIC50 value against TTDR01183>
10

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 11  2  0     0  0
 24 22  2  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.63827216398241

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    3.4750   -6.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3250   -7.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -7.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2625   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0292   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -3.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1292   -1.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  9  5  1  1     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 28  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22  5  2  0     0  0
 23 19  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 17  1  0     0  0
  1 29  1  1     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
  2 32  1  1     0  0
 33 26  1  0     0  0
 34 24  1  0     0  0
 35 27  2  0     0  0
 36 25  2  0     0  0
 37 31  1  0     0  0
 38 30  1  0     0  0
 16 18  1  0     0  0
  7  6  1  0     0  0
  3 10  1  0     0  0
 11 19  1  0     0  0
 33 30  2  0     0  0
 34 31  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
9.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.5167   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5250   -3.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -2.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9417   -3.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -2.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -1.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -5.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3875   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.0042    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 12  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  8  9  1  1     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20  2  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
  3 23  1  1     0  0
  4 24  1  1     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  5 10  1  0     0  0
 14 22  1  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.46852108295775

><pIC50 value against TTDR01183>
8.30980391997149

$$$$

          11280715402D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.1292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9417    0.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3625   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1167    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2958   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  1     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 21  2  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  8  2  0     0  0
 19  1  2  0     0  0
 20 16  2  0     0  0
 21 18  1  0     0  0
 22 11  2  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 11  1  0     0  0
  2 26  1  1     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 15  4  1  0     0  0
  6  5  2  0     0  0
 20 10  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.44369749923271

><pIC50 value against TTDR01183>
7.44369749923271

$$$$

          11280714552D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    4.0750   -8.7125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7750  -10.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7667  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -9.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5375   -9.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3000  -10.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0042  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417  -10.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042  -10.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -9.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -8.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -6.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -8.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5208  -12.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833  -10.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -8.4917    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  1  1  0     0  0
  5 17  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 20  1  0     0  0
 11 15  1  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14  1  1  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18  4  1  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21  7  2  0     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 12  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 19 18  1  0     0  0
  5  6  1  0     0  0
 11  3  2  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.74472749489669

><pIC50 value against TTDR01183>
9.74472749489669

$$$$

          11280714502D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    1.7000   -6.9917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4500   -8.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9667   -8.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -6.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1625   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -9.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4875   -5.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -9.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -9.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -6.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8750   -5.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3667   -5.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6917   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.5542    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 17  1  0     0  0
  9  5  1  1     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8 14  2  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  2  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18  3  1  0     0  0
 19 11  2  0     0  0
 20  9  1  0     0  0
 21  7  1  0     0  0
 22  5  2  0     0  0
 23 21  1  0     0  0
 24 15  2  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
  1 28  1  1     0  0
  2 29  1  1     0  0
 30  8  1  0     0  0
 31 14  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
 18 20  1  0     0  0
  7  4  1  0     0  0
 12 23  1  0     0  0
 19 15  1  0     0  0
 30 32  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.2518119729938

><pIC50 value against TTDR01183>
10

$$$$

          11280715092D 1   1.00000     0.00000     0

 26 30  0     1  0            999 V2000
    4.0667   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5000   -1.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6417   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5417   -1.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15 14  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18 23  1  0     0  0
 19 16  2  0     0  0
 20 13  1  0     0  0
  1 21  1  1     0  0
  2 22  1  1     0  0
 23 17  2  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 11  8  1  0     0  0
  7  6  1  0     0  0
  5 15  1  0     0  0
 18 24  2  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5

><pIC50 value against TTDR01183>
5

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    1.4042   -3.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5667   -2.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5625   -3.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2125   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1167   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 13  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17  3  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 20  2  0     0  0
 22 14  1  0     0  0
 23  1  1  0     0  0
 24  2  1  0     0  0
 20 17  1  0     0  0
 11  9  1  0     0  0
  2  5  1  0     0  0
  8 19  1  0     0  0
  7 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.79588001734407

><pIC50 value against TTDR01183>
5.04575749056067

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    0.8875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0417   -0.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6000   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3125   -1.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0292   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0875    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2500    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 10 11  1  1     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
  6  5  1  0     0  0
 14 21  1  0     0  0
  3 12  1  0     0  0
 16 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.50863830616573

><pIC50 value against TTDR01183>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4167   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -3.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6292   -3.0750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9250   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1375   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2792   -3.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6250   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -9.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4 11  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 16 12  1  1     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16  4  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20  2  1  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23 22  1  0     0  0
 24 12  2  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
  2 33  1  1     0  0
 34  6  2  0     0  0
 35  5  1  0     0  0
  4 36  1  1     0  0
 37  7  1  0     0  0
 38 34  1  0     0  0
 15 10  1  0     0  0
 25 20  1  0     0  0
 19  4  1  0     0  0
 16 23  1  0     0  0
 38 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
9.69897000433602

><pIC50 value against TTDR01183>
10

$$$$

  SciTegic10041218072D

 34 37  0  0  1  0            999 V2000
   10.8506   -4.0269    0.0000 C   0  0
    9.8116   -5.0638    0.0000 C   0  0  2  0  0  0
    6.2322   -7.1406    0.0000 C   0  0
   10.5960   -4.8065    0.0000 C   0  0  2  0  0  0
    9.8074   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6469   -6.3133    0.0000 C   0  0
    8.3628   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0802   -6.3107    0.0000 C   0  0  1  0  0  0
   11.6522   -3.8661    0.0000 N   0  0
    6.9439   -7.5488    0.0000 C   0  0
    6.2308   -6.3158    0.0000 C   0  0
    7.6484   -7.1380    0.0000 C   0  0
    6.9409   -5.9051    0.0000 C   0  0
    5.5277   -7.5514    0.0000 C   0  0
    9.0885   -4.6443    0.0000 C   0  0
   11.0863   -5.4768    0.0000 C   0  0
    8.3613   -5.0551    0.0000 C   0  0
   10.5985   -6.1544    0.0000 C   0  0
    9.0817   -7.1354    0.0000 C   0  0
   10.3148   -3.4136    0.0000 O   0  0
    8.3658   -7.5462    0.0000 C   0  0
    5.5292   -8.3703    0.0000 O   0  0
   11.9181   -3.0865    0.0000 C   0  0
   12.1993   -4.4681    0.0000 C   0  0
    5.5247   -5.9134    0.0000 Cl  0  0
    4.8161   -7.1431    0.0000 O   0  0
    9.8044   -4.2448    0.0000 C   0  0
   12.7197   -2.9144    0.0000 C   0  0
   11.9448   -5.2534    0.0000 C   0  0
   13.0010   -4.3073    0.0000 C   0  0
   11.3710   -2.4732    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 11  2  0
  4  1  1  1
  5  2  1  0
  6  7  1  0
  7 17  1  0
  8  5  1  0
  9  1  1  0
 10 12  2  0
 11 13  1  0
 12  6  1  0
 13  6  2  0
 14  3  1  0
 15  2  1  0
 16  4  1  0
 17 15  1  0
 18 16  1  0
 19  8  1  0
 20  1  2  0
 21 19  1  0
 22 14  2  0
 23  9  1  0
 24  9  1  0
 25 11  1  0
 26 14  1  0
  2 27  1  1
 28 23  1  0
 29 24  1  0
 30 24  1  0
 31 23  1  0
 18  5  1  0
  7  8  1  0
 21 12  1  0
  3 10  1  0
  7 32  1  6
  8 33  1  1
  5 34  1  6
M  END

><pIC50 value against TTDR01182>
7.45593195564972

><pIC50 value against TTDR01183>
7.45593195564972

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 13  1  0     0  0
 22 11  2  0     0  0
 23 21  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 23  2  0     0  0
 27 28  1  0     0  0
 28 21  2  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.60906489289662

><pIC50 value against TTDR01183>
9.52287874528034

$$$$

          11280715072D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.8417   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.9208    0.0000 Cl  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 11  1  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15 17  1  0     0  0
 16  7  1  0     0  0
 17 10  2  0     0  0
 18  1  1  0     0  0
 19 15  1  0     0  0
  5  4  2  0     0  0
 12  8  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.92081875395237

><pIC50 value against TTDR01183>
6.58502665202918

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    6.3125   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.6500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1292   -2.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2750   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -4.1292    0.0000 P   0  0  3  0  0  0           0  0  0
    1.7000   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3667    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2542   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20  1  2  0     0  0
 21 16  1  0     0  0
 22  9  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25  9  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
  6 19  1  0     0  0
  8  7  1  0     0  0
 13  4  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.15490195998574

><pIC50 value against TTDR01183>
8.15490195998574

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    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  1  1  1     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 15  1  0     0  0
 17  3  1  0     0  0
 18  1  2  0     0  0
 19 22  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 16  6  1  0     0  0
  7  8  1  0     0  0
  5 11  2  0     0  0
 10 19  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.3767507096021

><pIC50 value against TTDR01183>
5.3767507096021

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.5000   -3.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2125   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.7500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5000   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9250   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2250   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7875   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -1.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3625   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -0.2625    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  6  1  0     0  0
  6  2  1  0     0  0
  8  7  1  6     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 20  1  0     0  0
 18  4  1  0     0  0
 19  7  2  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
  3 23  1  1     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 10 17  1  0     0  0
 16  6  1  0     0  0
  3  5  1  0     0  0
 15  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.89619627904404

><pIC50 value against TTDR01183>
6.91364016932525

$$$$

          11280715432D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.9333    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.6083    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
    2.4042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 24  2  0     0  0
 17  6  1  0     0  0
 18  5  2  0     0  0
 19 13  2  0     0  0
 20 11  2  0     0  0
 21  7  2  0     0  0
 22 11  1  0     0  0
 23 27  2  0     0  0
 24 28  1  0     0  0
 25 15  1  0     0  0
 26  3  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
  7  3  1  0     0  0
 17 10  1  0     0  0
  9 12  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.57186520597121

><pIC50 value against TTDR01183>
6.1771783546969

$$$$

          11280715072D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    2.2125   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0458   -1.7792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0458   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4542   -1.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1542    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -0.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7042   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375    0.4958    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4542   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3125   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167    2.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2250   -2.4625    0.0000 F   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  9  5  1  1     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 28  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22  5  2  0     0  0
 23 19  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 17  1  0     0  0
  1 29  1  1     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
  2 32  1  1     0  0
 33 26  1  0     0  0
 34 24  1  0     0  0
 35 27  2  0     0  0
 36 25  2  0     0  0
 37 31  1  0     0  0
 38 30  1  0     0  0
 16 18  1  0     0  0
  7  6  1  0     0  0
  3 10  1  0     0  0
 11 19  1  0     0  0
 34 31  2  0     0  0
 33 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
9.79588001734407

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 40  0     1  0            999 V2000
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8 13  1  0     0  0
 10  9  1  1     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16  2  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23  9  2  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 14  2  0     0  0
 29 20  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
  2 32  1  1     0  0
  3 33  1  1     0  0
 34  4  1  0     0  0
  8  6  1  0     0  0
 16 24  1  0     0  0
  3 15  1  0     0  0
 10 19  1  0     0  0
 31 21  1  0     0  0
 30 20  1  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.95860731484177

><pIC50 value against TTDR01183>
10

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0708   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8125   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -3.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5250   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -7.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9 29  1  0     0  0
 10 16  1  0     0  0
 11  5  2  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 25  2  0     0  0
 22  4  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27  6  1  0     0  0
 28 19  1  0     0  0
 29 28  1  0     0  0
 12 30  1  0     0  0
 31 21  1  0     0  0
 32 31  1  0     0  0
 33 22  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  3  6  1  0     0  0
 17 10  2  0     0  0
 27 34  2  0     0  0
 21 26  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.09691001300806

><pIC50 value against TTDR01183>
8

$$$$

          11280714502D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    6.1417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0125   -2.9292    0.0000 Br  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  6  1  0     0  0
  6 11  2  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 12  1  0     0  0
 14  5  2  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
  7  6  1  0     0  0
  4 13  1  0     0  0
 10 15  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.58502665202918

><pIC50 value against TTDR01183>
5

$$$$

          11280715112D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4167   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1375   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2792   -3.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6250   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
 11  6  1  1     0  0
  7  6  1  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 13  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22  4  1  0     0  0
 23  6  2  0     0  0
 24 21  1  0     0  0
 25 15  2  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  3  1  0     0  0
  1 30  1  1     0  0
 31 22  1  0     0  0
  2 32  1  1     0  0
 33 34  1  0     0  0
 34 22  2  0     0  0
 18 20  1  0     0  0
 10  8  1  0     0  0
 14 24  1  0     0  0
 19 15  1  0     0  0
 29 33  2  0     0  0
M  END

><pIC50 value against TTDR01182>
9.88605664769316

><pIC50 value against TTDR01183>
9.56863623584101

$$$$

          11280714502D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.8542   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0042   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -5.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0000   -5.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2792   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7917   -4.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1417   -1.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -0.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3750   -2.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2292   -0.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6750   -1.2500    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8125   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4417   -2.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8500   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9 15  1  0     0  0
 13 10  1  1     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 10  1  0     0  0
 16  6  1  0     0  0
 17  4  1  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
 20  2  1  0     0  0
 21  9  2  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24  5  2  0     0  0
 25 23  1  0     0  0
 26 10  2  0     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29 17  2  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 14  1  0     0  0
 34 14  1  0     0  0
 35 14  1  0     0  0
  2 36  1  1     0  0
  3 37  1  1     0  0
 38  4  1  0     0  0
  7 12  1  0     0  0
 20 27  1  0     0  0
  3 19  1  0     0  0
 25 13  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDR01182>
9.69897000433602

><pIC50 value against TTDR01183>
10

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.5417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -7.5417    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  1  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 21  2  0     0  0
  3  5  2  0     0  0
  8 10  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.30102999566398

><pIC50 value against TTDR01183>
8

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 41  0     1  0            999 V2000
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.1250    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    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  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
 10  9  1  1     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23  9  2  0     0  0
 24 14  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28  5  1  0     0  0
 29 14  2  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 20  1  0     0  0
  2 33  1  1     0  0
 34  3  1  0     0  0
  4 35  1  1     0  0
  6  7  1  0     0  0
 15 24  1  0     0  0
  4 16  1  0     0  0
 10 19  1  0     0  0
 31 21  1  0     0  0
 30 20  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.06550154875643

><pIC50 value against TTDR01183>
8.76955107862173

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.5167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -2.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -3.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -2.1000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1750   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  8  9  1  1     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 18  2  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  6  5  1  0     0  0
 12 17  2  0     0  0
 13  3  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.88605664769316

><pIC50 value against TTDR01183>
8.24412514432751

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    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 11  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17 10  2  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 14 12  1  0     0  0
  4  5  1  0     0  0
 16  7  1  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.58502665202918

><pIC50 value against TTDR01183>
6.66154350639539

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -6.1500    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 28  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.58502665202918

><pIC50 value against TTDR01183>
9

$$$$

          11280715192D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -3.6250    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 23  2  0     0  0
 20  6  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 11  2  0     0  0
 25 19  1  0     0  0
  1 26  1  1     0  0
  2 27  1  1     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 22  2  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 21  1  0     0  0
 16 11  1  0     0  0
 19 28  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.85387196432176

><pIC50 value against TTDR01183>
10

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.7917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9500   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -4.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -4.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2250   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
 10  9  1  1     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14 16  1  0     0  0
 15  2  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25  4  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
  6  8  1  0     0  0
 15 20  1  0     0  0
  3 14  1  0     0  0
 18 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.92081875395237

><pIC50 value against TTDR01183>
8.85387196432176

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.4917   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  7  3  1  0     0  0
 10 15  1  0     0  0
 11  9  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.02594909720712

><pIC50 value against TTDR01183>
6.53017798402184

$$$$

          11280715192D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    5.7042   -6.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -7.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -7.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4875   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -7.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125   -5.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -6.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2792   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -9.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9917   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -8.1917    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  1  1  0     0  0
  5  9  1  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 16 18  1  0     0  0
  7  6  1  0     0  0
  3 10  1  0     0  0
 11 19  1  0     0  0
 34 35  2  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.73048705578208

><pIC50 value against TTDR01183>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2792   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9875    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  9  2  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 13  2  0     0  0
 23 35  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 31  2  0     0  0
 28  6  2  0     0  0
 29 21  2  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 25  1  0     0  0
 33 25  2  0     0  0
 34 23  2  0     0  0
 35 19  1  0     0  0
  1 36  1  1     0  0
  2 37  1  1     0  0
 38 24  1  0     0  0
 39 24  1  0     0  0
 40 24  1  0     0  0
 41 26  1  0     0  0
 42 26  1  0     0  0
 43 26  1  0     0  0
 20 18  1  0     0  0
  5  7  1  0     0  0
 10  3  1  0     0  0
 23 12  1  0     0  0
 29 22  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.88605664769316

><pIC50 value against TTDR01183>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.4750    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  9  2  0     0  0
 18  4  1  0     0  0
 19 17  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 13  2  0     0  0
 23 29  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26  6  2  0     0  0
 27 19  2  0     0  0
 28 23  2  0     0  0
 29 20  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 21 18  1  0     0  0
  5  7  1  0     0  0
 10  3  1  0     0  0
 23 12  1  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.30102999566398

><pIC50 value against TTDR01183>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    5.8000   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9500   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -4.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -4.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5042   -6.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  8  7  1  1     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 18  1  0     0  0
 20  7  2  0     0  0
 21 12  1  0     0  0
 22 19  1  0     0  0
  2 23  1  1     0  0
  1 24  1  1     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 11 19  2  0     0  0
  9 14  1  0     0  0
  2  4  1  0     0  0
 17  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.61978875828839

><pIC50 value against TTDR01183>
8.74472749489669

$$$$

          11280715432D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.4708    0.0833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8375    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  3  1  0     0  0
 21 26  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
  7  3  1  0     0  0
 15 10  1  0     0  0
  9 11  2  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.03151705144607

><pIC50 value against TTDR01183>
6.92445303860747

$$$$

  SciTegic10041218052D

 34 37  0  0  1  0            999 V2000
   10.8501   -4.0273    0.0000 C   0  0
    9.8114   -5.0640    0.0000 C   0  0  2  0  0  0
    6.2328   -7.1403    0.0000 C   0  0
   10.5956   -4.8067    0.0000 C   0  0  2  0  0  0
    9.8071   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6487   -7.1378    0.0000 C   0  0
    7.6472   -6.3132    0.0000 C   0  0
    6.9443   -7.5485    0.0000 C   0  0
    8.3629   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0801   -6.3106    0.0000 C   0  0  1  0  0  0
   11.6515   -3.8666    0.0000 N   0  0
    5.5284   -7.5510    0.0000 C   0  0
    9.0884   -4.6446    0.0000 C   0  0
    6.2313   -6.3158    0.0000 C   0  0
    6.9413   -5.9051    0.0000 C   0  0
    8.3659   -7.5459    0.0000 C   0  0
   11.0858   -5.4769    0.0000 C   0  0
    8.3614   -5.0553    0.0000 C   0  0
   10.5980   -6.1544    0.0000 C   0  0
    9.0816   -7.1352    0.0000 C   0  0
   10.3144   -3.4142    0.0000 O   0  0
    5.5299   -8.3698    0.0000 O   0  0
    6.9457   -8.3673    0.0000 Br  0  0
   12.1985   -4.4684    0.0000 C   0  0
   11.9173   -3.0872    0.0000 C   0  0
    4.8169   -7.1429    0.0000 O   0  0
    9.8042   -4.2452    0.0000 C   0  0
   12.7188   -2.9151    0.0000 C   0  0
   11.9440   -5.2536    0.0000 C   0  0
   13.0000   -4.3077    0.0000 C   0  0
   11.3704   -2.4740    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 14  2  0
  4  1  1  1
  5  2  1  0
  6  7  1  0
  7  9  1  0
  8  6  2  0
  9 18  1  0
 10  5  1  0
 11  1  1  0
 12  3  1  0
 13  2  1  0
 14 15  1  0
 15  7  2  0
 16 20  1  0
 17  4  1  0
 18 13  1  0
 19 17  1  0
 20 10  1  0
 21  1  2  0
 22 12  2  0
 23  8  1  0
 24 11  1  0
 25 11  1  0
 26 12  1  0
  2 27  1  1
 28 25  1  0
 29 24  1  0
 30 24  1  0
 31 25  1  0
 19  5  1  0
  9 10  1  0
 16  6  1  0
  3  8  1  0
  9 32  1  6
 10 33  1  1
  5 34  1  6
M  END

><pIC50 value against TTDR01182>
6.67366413907125

><pIC50 value against TTDR01183>
6.67366413907125

$$$$

          11280715112D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20  9  2  0     0  0
 21 27  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 18  1  0     0  0
 28 26  2  0     0  0
  1 29  1  1     0  0
  2 30  1  1     0  0
 31 26  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 19 17  1  0     0  0
  5  7  1  0     0  0
 10  3  1  0     0  0
 21 12  1  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.1249387366083

><pIC50 value against TTDR01183>
10

$$$$

          11280715182D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    2.1917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3542    0.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4875   -2.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -0.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3375   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -3.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1542   -3.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4875   -3.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500    1.4250    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  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19  9  2  0     0  0
 20 11  2  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
  3 24  1  1     0  0
  4 25  1  1     0  0
  6  8  1  0     0  0
 17  9  1  0     0  0
 12  4  1  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.54060751224077

><pIC50 value against TTDR01183>
7.54060751224077

$$$$

          11280715002D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    0.6792   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.1125    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  2  2  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11 10  2  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17 18  1  0     0  0
 18  9  2  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  7  6  2  0     0  0
 15  4  1  0     0  0
 12 17  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.81815641205523

><pIC50 value against TTDR01183>
6.46852108295774

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   -1.1958   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  6  3  1  1     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 16  1  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15 18  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 21  3  2  0     0  0
 22 13  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 13  1  0     0  0
  2 26  1  1     0  0
  4 27  1  1     0  0
 28  5  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 23  1  0     0  0
 10  8  1  0     0  0
 17 14  1  0     0  0
  4 15  1  0     0  0
  6 19  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.45593195564972

><pIC50 value against TTDR01183>
7.45593195564972

$$$$

          11280715342D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -0.8583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2042    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  1  2  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12 23  1  0     0  0
 13  5  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 15  2  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22  7  2  0     0  0
 23 30  1  0     0  0
 24 14  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 17  2  0     0  0
 29 21  1  0     0  0
 30 29  1  0     0  0
 31 22  1  0     0  0
 32 25  2  0     0  0
 33 31  2  0     0  0
 34 26  1  0     0  0
 35 27  2  0     0  0
 36 28  1  0     0  0
 37 35  1  0     0  0
 38 36  2  0     0  0
  6  8  2  0     0  0
 24 33  1  0     0  0
 16 10  1  0     0  0
 37 34  2  0     0  0
 38 32  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.20760831050175

><pIC50 value against TTDR01183>
6.56863623584101

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 33  0     1  0            999 V2000
    2.9125   -3.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7625   -4.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9042   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4750   -4.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0500   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -5.6292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6583   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0708    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 14  1  0     0  0
  5  3  1  0     0  0
  7  6  1  1     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
10

$$$$

          11280714502D 1   1.00000     0.00000     0

 37 43  0     1  0            999 V2000
    3.4750   -6.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3250   -7.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0375   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -7.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8500   -5.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2625   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -6.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5667   -5.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0167   -6.5917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0958   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.8292    0.0000 H   0  0  0  0  0  0           0  0  0
    6.5875   -4.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    8.0917   -6.4875    0.0000 H   0  0  0  0  0  0           0  0  0
    5.9750   -7.4125    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20  8  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23 31  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 13  1  0     0  0
 28  6  2  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 19  1  0     0  0
  1 32  1  1     0  0
  2 33  1  1     0  0
 13 34  1  6     0  0
 14 35  1  1     0  0
 21 36  1  6     0  0
 22 37  1  1     0  0
 18 20  1  0     0  0
  7  5  1  0     0  0
  3 11  1  0     0  0
 27 21  1  0     0  0
 24 22  1  0     0  0
 12 23  1  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.16115090926274

><pIC50 value against TTDR01183>
10

$$$$

          11280714472D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    6.4667   -3.8375    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3167   -5.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2542   -3.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -6.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5167   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3167   -5.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4625   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0292   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3250   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -6.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  3  5  1  1     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11 19  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20  9  2  0     0  0
 21  5  1  0     0  0
 22  9  1  0     0  0
 23 11  2  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26  4  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
  6 37  1  6     0  0
 17 13  1  0     0  0
 10  8  1  0     0  0
  6 15  1  0     0  0
 32 36  2  0     0  0
  4 11  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.53313237964589

><pIC50 value against TTDR01183>
8.42596873227228

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.5167    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 11  2  0     0  0
 23 21  1  0     0  0
  1 24  1  1     0  0
 25 23  2  0     0  0
  2 26  1  1     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.72124639904717

><pIC50 value against TTDR01183>
9

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 11  2  0     0  0
  1 24  1  1     0  0
 25 22  2  0     0  0
  2 26  1  1     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.2839966563652

><pIC50 value against TTDR01183>
9

$$$$

          11280714502D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    2.9417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2292   -3.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -5.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10 13  2  0     0  0
 11  6  1  0     0  0
 12 18  2  0     0  0
 13 11  1  0     0  0
  3 14  1  1     0  0
 15 32  1  0     0  0
 16  6  2  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22  4  1  0     0  0
 23 27  2  0     0  0
  3 24  1  6     0  0
 25 15  1  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29  5  1  0     0  0
 30  9  1  0     0  0
 31 22  1  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 33  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
  4  9  1  0     0  0
 30 37  2  0     0  0
 10 12  1  0     0  0
  8  3  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.60205999132796

><pIC50 value against TTDR01183>
7.63827216398241

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    6.0417   -2.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8917   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0417   -2.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6042   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3167   -3.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0417   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.7667    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 15  1  0     0  0
  5  3  1  0     0  0
  7  6  1  1     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16  3  1  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20  6  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 17 16  1  0     0  0
  4  5  1  0     0  0
 21 10  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.95860731484177

><pIC50 value against TTDR01183>
6.95860731484177

$$$$

  SciTegic10041218042D

 33 36  0  0  1  0            999 V2000
   10.8417   -4.0408    0.0000 C   0  0
    9.8022   -5.0725    0.0000 C   0  0  2  0  0  0
   10.5840   -4.8176    0.0000 C   0  0  2  0  0  0
    9.7949   -5.8977    0.0000 C   0  0  2  0  0  0
    9.0807   -6.3022    0.0000 C   0  0  1  0  0  0
    8.3697   -5.8899    0.0000 C   0  0  1  0  0  0
   11.6449   -3.8733    0.0000 N   0  0
    7.6597   -6.3070    0.0000 C   0  0
    7.6607   -7.1321    0.0000 C   0  0
    9.0870   -4.6520    0.0000 C   0  0
    5.5299   -7.5580    0.0000 C   0  0
    6.2398   -7.1410    0.0000 C   0  0
   11.0633   -5.4896    0.0000 C   0  0
   10.5799   -6.1510    0.0000 C   0  0
    8.3728   -5.0648    0.0000 C   0  0
    6.9549   -7.5407    0.0000 C   0  0
    9.0901   -7.1272    0.0000 C   0  0
    6.9445   -5.8906    0.0000 C   0  0
   10.2919   -3.4192    0.0000 O   0  0
    8.3759   -7.5401    0.0000 C   0  0
    6.2346   -6.3159    0.0000 C   0  0
    4.8147   -7.1500    0.0000 O   0  0
   12.1988   -4.4823    0.0000 C   0  0
   11.9108   -3.0840    0.0000 C   0  0
    5.5351   -8.3831    0.0000 O   0  0
    9.7928   -4.2475    0.0000 C   0  0
   12.7140   -2.9164    0.0000 C   0  0
   11.3610   -2.4749    0.0000 C   0  0
   11.9412   -5.2716    0.0000 C   0  0
   13.0061   -4.3147    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  4  1  0
  6 15  1  0
  7  1  1  0
  8  6  1  0
  9  8  2  0
 10  2  1  0
 11 12  1  0
 12 21  1  0
 13  3  1  0
 14 13  1  0
 15 10  1  0
 16  9  1  0
 17  5  1  0
 18  8  1  0
 19  1  2  0
 20 17  1  0
 21 18  2  0
 22 11  2  0
 23  7  1  0
 24  7  1  0
 25 11  1  0
  2 26  1  1
 27 24  1  0
 28 24  1  0
 29 23  1  0
 30 23  1  0
 14  4  1  0
  6  5  1  0
 20  9  1  0
 12 16  2  0
  6 31  1  6
  5 32  1  1
  4 33  1  6
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
8.67778070526608

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    4.4042   -4.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5542   -3.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4000   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5500   -4.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8250   -4.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6000   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -3.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6917   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667   -5.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.0000    0.0000 H   0  0  0  0  0  0           0  0  0
    4.4000   -3.7500    0.0000 H   0  0  0  0  0  0           0  0  0
    5.2375   -5.1625    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  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18  3  1  0     0  0
 19  7  2  0     0  0
 20 12  1  0     0  0
 21 10  1  0     0  0
 22 17  2  0     0  0
  2 23  1  1     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
  5 27  1  6     0  0
  4 28  1  6     0  0
  6 29  1  1     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
  5  2  1  0     0  0
  8 15  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.94538694544311

><pIC50 value against TTDR01183>
8.25963731050576

$$$$

          11280715282D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    1.5792   -3.4917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5833   -4.7167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5833   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5625   -4.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1292   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1292   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7208   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.3625    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  1  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  4  7  1  1     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20 18  2  0     0  0
 21 16  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  6  8  1  0     0  0
 14 15  1  0     0  0
  3  9  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.14266750356873

><pIC50 value against TTDR01183>
8.55284196865778

$$$$

          11280715122D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792    1.9083    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5042    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4250   -4.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3667    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167    1.4208    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  1  1  0     0  0
  5 19  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16  1  1  0     0  0
 17  7  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20  4  1  0     0  0
 21  2  1  0     0  0
 22  8  1  0     0  0
 23 14  2  0     0  0
 24 38  1  0     0  0
 25 14  1  0     0  0
 26 27  1  0     0  0
 27 35  2  0     0  0
 28  6  2  0     0  0
 29 15  2  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 25  1  0     0  0
 34 25  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 24  2  0     0  0
 38 21  1  0     0  0
  1 39  1  1     0  0
  2 40  1  1     0  0
 41 26  1  0     0  0
 42 26  1  0     0  0
 43 26  1  0     0  0
 22 20  1  0     0  0
  5  7  1  0     0  0
 11  3  1  0     0  0
 24 13  1  0     0  0
 29 23  1  0     0  0
 27 36  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.95860731484178

><pIC50 value against TTDR01183>
9.30102999566398

$$$$

          11280715182D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.3917  -18.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792  -18.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917  -17.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5542  -16.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6875  -19.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042  -17.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5375  -17.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8167  -17.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667  -15.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750  -15.9542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0250  -18.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042  -18.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792  -14.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417  -15.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792  -17.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167  -16.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167  -18.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667  -17.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875  -16.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500  -14.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250  -17.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -15.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7458  -18.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542  -20.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6875  -20.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0167  -20.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3917  -16.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -15.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -14.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -15.7042    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  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
 10  9  1  1     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18  7  1  0     0  0
 19 18  1  0     0  0
 20  9  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 11  2  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
  3 27  1  1     0  0
  4 28  1  1     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
  6  8  1  0     0  0
 21 11  1  0     0  0
 14  4  1  0     0  0
 19 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69464863055338

><pIC50 value against TTDR01183>
7.69464863055338

$$$$

          11280714472D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    7.9875   -7.5375    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1375   -6.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2750   -8.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9792   -8.3625    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9167   -6.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7000   -7.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1292   -7.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -7.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5625   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917   -5.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5625   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5375   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0667   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -9.1875    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  5  8  1  1     0  0
  9  6  1  0     0  0
 10 19  1  0     0  0
 11 14  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 12  1  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  4 29  1  6     0  0
  3 10  1  0     0  0
 13 17  1  0     0  0
  2  7  1  0     0  0
 16  5  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.52287874528034

><pIC50 value against TTDR01183>
8.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    4.5125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3125   -1.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3042   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -0.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4500   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7375   -1.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6000   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    0.5458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1083   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -3.1042    0.0000 P   0  0  3  0  0  0           0  0  0
    2.0167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    1.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8667   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5458   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20  1  2  0     0  0
 21 16  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 19  6  1  0     0  0
  7  8  1  0     0  0
 13  4  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.30980391997149

><pIC50 value against TTDR01183>
9.09691001300806

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
   -0.6458   -4.3542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6500   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5042   -3.1375    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3583   -5.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0667   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4917   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0708   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0625   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3583   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.6042    0.0000 C   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
    3.2917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -2.8125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0708   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.6125    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 11 19  1  1     0  0
 20  4  1  0     0  0
  1 21  1  1     0  0
  3 22  1  1     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 10  9  1  0     0  0
  4  8  1  0     0  0
  3  6  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.48148606012211

><pIC50 value against TTDR01183>
5.85698519974591

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 18  1  0     0  0
 22 12  2  0     0  0
 23 19  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 19  2  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 15 17  1  0     0  0
  6  4  1  0     0  0
 10 21  1  0     0  0
 16 12  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.5185573714977

><pIC50 value against TTDR01183>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    2.9792   -0.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0500   -1.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3375   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.0833    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.5458    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  1  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 20  1  0     0  0
  9 17  1  1     0  0
 18 17  2  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
  1 21  1  1     0  0
  2 22  1  1     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 13 15  1  0     0  0
  6  5  1  0     0  0
  3  7  1  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.92081875395237

><pIC50 value against TTDR01183>
9.52287874528034

$$$$

          11280715332D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -1.6333    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3625    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8708   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8708    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    0.4500    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  2  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  8  1  0     0  0
 14 35  1  0     0  0
 15  5  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 28  1  0     0  0
 25 29  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 23  2  0     0  0
 29 21  2  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 32  7  2  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 40  1  0     0  0
 36 16  2  0     0  0
 37 31  1  0     0  0
 38 33  1  0     0  0
 39 34  1  0     0  0
 40 37  1  0     0  0
 41 32  1  0     0  0
 42 41  2  0     0  0
  6  9  2  0     0  0
 36 42  1  0     0  0
 18 10  1  0     0  0
 25 27  2  0     0  0
 24 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.88605664769316

><pIC50 value against TTDR01183>
6.03151705144607

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4042   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8500   -0.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1167   -1.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -0.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3500    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    0.0333    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  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
  9 10  1  1     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  2 22  1  1     0  0
 23  3  1  0     0  0
  4 24  1  1     0  0
 25  6  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  7  5  1  0     0  0
 13 20  1  0     0  0
 14  4  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.08618614761628

><pIC50 value against TTDR01183>
8.34678748622466

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.9125   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0667   -0.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -0.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6292   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542   -1.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5667    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -4.1292    0.0000 I   0  0  0  0  0  0           0  0  0
   -1.2208   -3.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22 12  2  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  7 10  1  0     0  0
 14 20  1  0     0  0
 13  3  1  0     0  0
 17  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.16115090926275

><pIC50 value against TTDR01183>
8.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.5167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -2.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -3.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -2.1000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  8  9  1  1     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  6  5  1  0     0  0
 14 21  1  0     0  0
 12  3  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.74472749489669

><pIC50 value against TTDR01183>
8.63827216398241

$$$$

          11280715312D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    5.1542   -2.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8250   -3.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8167   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6000   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750   -3.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -5.3292    0.0000 P   0  0  3  0  0  0           0  0  0
    6.0167   -2.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4667   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542   -1.7292    0.0000 C   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
    7.5042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.7917    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  1  1  0     0  0
  5 17  1  0     0  0
  6  4  1  0     0  0
  9  7  1  1     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10 20  1  0     0  0
 11  3  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14  1  1  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21  8  2  0     0  0
 22  7  2  0     0  0
 23 13  1  0     0  0
 24  8  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 18 19  1  0     0  0
  6  5  1  0     0  0
  3 12  2  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.49485002168009

><pIC50 value against TTDR01183>
8.88605664769316

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    1.8792   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -5.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5917   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -5.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0292   -5.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -5.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8250   -3.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3125   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -6.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -3.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2917   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  6  3  1  1     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 16  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18  9  1  0     0  0
 19  3  2  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 11  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
  2 26  1  1     0  0
  4 27  1  1     0  0
 28 30  1  0     0  0
 29  5  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 28  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 10  8  1  0     0  0
 21 15  1  0     0  0
 14  4  1  0     0  0
  6 17  1  0     0  0
 35 36  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDR01182>
9.52287874528034

><pIC50 value against TTDR01183>
10

$$$$

          11280714532D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.5417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -7.5417    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  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  3  5  2  0     0  0
  8 10  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.33724216831843

><pIC50 value against TTDR01183>
7.52287874528034

$$$$

          11280715312D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
    3.5500   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    1.9875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  3  2  0     0  0
 14  7  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17 10  2  0     0  0
  1 18  1  1     0  0
 19 16  1  0     0  0
  4  6  2  0     0  0
  8 12  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.72124639904717

><pIC50 value against TTDR01183>
5.79588001734407

$$$$

          11280714472D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    4.0542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
  6  4  2  0     0  0
 10  8  1  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.76955107862173

><pIC50 value against TTDR01183>
6.34198860334289

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.1750   -1.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  3  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
  7  3  1  0     0  0
 10 15  1  0     0  0
 11  9  2  0     0  0
 25 21  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.99139982823808

><pIC50 value against TTDR01183>
6.2572748686953

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.4542   -4.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -5.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5000   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7250   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -6.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3000   -6.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -4.5292    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  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  3  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 12  2  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 10  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
 16 15  1  0     0  0
  7  6  1  0     0  0
 11 20  1  0     0  0
 17 12  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.21183162885883

><pIC50 value against TTDR01183>
8.10237290870956

$$$$

          11280715312D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    0.9667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042    0.2208    0.0000 Cl  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  6  1  0     0  0
  6 11  2  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 12  1  0     0  0
 14  5  2  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
  7  6  1  0     0  0
  4 13  1  0     0  0
 10 15  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.49485002168009

><pIC50 value against TTDR01183>
5.60205999132796

$$$$

          11280714472D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    4.2917   -6.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4417   -5.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5792   -7.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2875   -7.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0042   -6.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4292   -6.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7125   -6.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2250   -5.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8667   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -8.2750    0.0000 H   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
  8 17  1  1     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20  9  2  0     0  0
 21 18  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
 25 17  1  0     0  0
  4 26  1  6     0  0
  3  9  1  0     0  0
 12 15  1  0     0  0
  2  6  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.53760200210104

><pIC50 value against TTDR01183>
6

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -1.4990    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1889   -0.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8403   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.4891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550    0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035   -0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
 19  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  1  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
M  END

><pIC50 value against TTDR01182>
5.56863623584101

><pIC50 value against TTDR01183>
7.0762380391713

$$$$

          11280715112D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
    7.9625   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -2.8167    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  6  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 19  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  7  1  1     0  0
 11  1  1  0     0  0
 12 18  1  0     0  0
 13  4  2  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16  9  2  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 22  1  0     0  0
 21  3  1  0     0  0
 22 10  1  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25 30  1  0     0  0
 26  7  2  0     0  0
 27 25  2  0     0  0
 28 31  1  0     0  0
 29 16  1  0     0  0
 30 21  1  0     0  0
 31 24  2  0     0  0
  2 32  1  1     0  0
  3 33  1  1     0  0
 34 28  1  0     0  0
 14 15  1  0     0  0
 23 28  2  0     0  0
 20  5  1  0     0  0
  6  8  1  0     0  0
 12  4  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.17392519729917

><pIC50 value against TTDR01183>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    1.2792   -2.8500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4292   -1.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2792   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9917   -2.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4250   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2875   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9292    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  3  2  0     0  0
  4  8  1  1     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12 18  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21 12  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
  7 12  1  0     0  0
 10 14  1  0     0  0
  2  6  1  0     0  0
 17  4  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.45593195564972

><pIC50 value against TTDR01183>
8.46852108295774

$$$$

          11280715222D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.4667   -1.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 12  2  0     0  0
 16  9  2  0     0  0
 17  6  2  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  6  3  1  0     0  0
  8 14  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.65560772631489

><pIC50 value against TTDR01183>
5.31875876262441

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 36  0     1  0            999 V2000
    3.9417   -2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0042   -5.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9375   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1417   -4.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4250   -5.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -5.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -6.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.8542    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  7  1  0     0  0
  5  2  1  1     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17 15  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20 11  2  0     0  0
 21  8  1  0     0  0
 22 13  2  0     0  0
 23  2  2  0     0  0
 24 21  1  0     0  0
 25 14  2  0     0  0
  3 26  1  1     0  0
  4 27  1  1     0  0
 28 13  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
 22 16  1  0     0  0
 31 29  2  0     0  0
  6 19  1  0     0  0
  8  7  1  0     0  0
 12 24  1  0     0  0
 20 14  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.92009553233328

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.3875   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9625   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
 20  4  1  0     0  0
  1 21  1  1     0  0
  3 22  1  1     0  0
  9 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
  9 10  1  0     0  0
  8  4  1  0     0  0
  6  3  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.48148606012211

><pIC50 value against TTDR01183>
5.85698519974591

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 40  0     1  0            999 V2000
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  9  8  1  1     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23 26  1  0     0  0
 24  8  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  2  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
  2 32  1  1     0  0
  3 33  1  1     0  0
 34  4  1  0     0  0
  5  6  1  0     0  0
 12 19  2  0     0  0
  3 15  1  0     0  0
  9 18  1  0     0  0
 31 21  1  0     0  0
 30 23  1  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.55284196865778

><pIC50 value against TTDR01183>
9.52287874528034

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    2.9417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6542   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1000   -2.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3667   -3.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2375   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0917   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1417   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -2.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -1.8625    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  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
 10  9  1  1     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
  4 25  1  1     0  0
 26  6  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
  7  5  1  0     0  0
 14 20  1  0     0  0
  4 15  1  0     0  0
 18 10  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.22184874961636

><pIC50 value against TTDR01183>
8.06550154875643

$$$$

  SciTegic01161211243D

 40 46  0  0  0  0            999 V2000
   16.9853  -17.4679    0.0000 C   0  0
   17.2775  -18.2419    0.0000 C   0  0
   16.7537  -18.8799    0.0000 N   0  0
   16.1737  -17.3320    0.0000 C   0  0
   15.6480  -17.9667    0.0000 C   0  0
   15.9402  -18.7447    0.0000 C   0  0
   15.2906  -19.2630    0.0000 N   0  0
   14.5969  -18.8053    0.0000 N   0  0
   14.8179  -18.0042    0.0000 C   0  0
   10.8411  -17.5497    0.0000 C   0  0
   10.5819  -18.3354    0.0000 C   0  0
   11.1322  -18.9507    0.0000 C   0  0
   11.6462  -17.3796    0.0000 C   0  0
   12.1983  -17.9915    0.0000 C   0  0
   11.9392  -18.7812    0.0000 C   0  0
   12.6102  -19.2716    0.0000 N   0  0
   13.2839  -18.7850    0.0000 C   0  0
   13.0293  -17.9939    0.0000 C   0  0
   13.5161  -17.3279    0.0000 C   0  0
   14.3365  -17.3342    0.0000 C   0  0
   14.5936  -16.5503    0.0000 C   0  0
   13.9275  -16.0635    0.0000 N   0  0
   13.2588  -16.5466    0.0000 C   0  0
   12.4740  -16.2922    0.0000 O   0  0
   15.3790  -16.2976    0.0000 O   0  0
   13.9298  -15.2385    0.0000 C   0  0
   14.6507  -14.8288    0.0000 C   0  0
   14.6533  -14.0121    0.0000 C   0  0
   13.9394  -13.5941    0.0000 C   0  0
   13.2215  -14.0124    0.0000 C   0  0
   13.2224  -14.8271    0.0000 C   0  0
   12.6078  -20.0966    0.0000 C   0  0
   15.3279  -20.0872    0.0000 C   0  0
   16.0602  -20.4670    0.0000 C   0  0
   16.0974  -21.2912    0.0000 C   0  0
   15.4023  -21.7355    0.0000 N   0  0
   14.6358  -21.4374    0.0000 C   0  0
   14.1120  -22.0748    0.0000 N   0  0
   14.5564  -22.7700    0.0000 C   0  0
   15.3547  -22.5621    0.0000 N   0  0
 18 19  1  0
 19 20  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 11 12  1  0
 21 25  2  0
 20  9  1  0
 12 15  2  0
 22 26  1  0
  2  3  1  0
 26 27  2  0
 14 13  2  0
 27 28  1  0
 13 10  1  0
 28 29  2  0
 14 15  1  0
 29 30  1  0
  3  6  2  0
 30 31  2  0
 31 26  1  0
  1  2  2  0
 16 32  1  0
  5  4  2  0
  7 33  1  0
  6  7  1  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 36 37  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  8  9  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 36  1  0
M  END

><pIC50 value against TTDR01182>


><pIC50 value against TTDR01183>


$$$$

          11280715282D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    1.9042   -3.1667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2583   -4.3917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2583   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -4.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4542   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1667   -4.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4542   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3958   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0500   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.4375    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  1  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  8  7  1  1     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20 18  2  0     0  0
 21 16  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 13  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 15 17  1  0     0  0
  5  6  1  0     0  0
  3  9  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.22184874961636

><pIC50 value against TTDR01183>
8.17392519729917

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 32  0     1  0            999 V2000
    2.9167   -0.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7750   -1.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9167   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4875   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2042   -1.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4875   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.9083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  5  4  1  1     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19  4  2  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
  3  9  1  0     0  0
 27 28  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.07058107428571

><pIC50 value against TTDR01183>
9.30102999566398

$$$$

          11280714472D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    4.3167   -5.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -6.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3167   -5.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0292   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4625   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542   -3.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7417   -5.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5167   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -4.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.8667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -6.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  7  9  1  1     0  0
 10 19  1  0     0  0
 11 15  1  0     0  0
 12  9  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 19 13  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24  3  1  0     0  0
 25  9  1  0     0  0
 26 28  1  0     0  0
 27 12  1  0     0  0
 28 31  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
  4 35  1  6     0  0
  3 10  1  0     0  0
 14 18  1  0     0  0
  2  6  1  0     0  0
 17  7  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.61618463401957

><pIC50 value against TTDR01183>
6

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.9083    0.1958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9625    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5375   -0.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7000   -1.7792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6208   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6 10  1  0     0  0
  7  4  2  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10 20  1  0     0  0
 11  2  1  0     0  0
 12 18  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  4  1  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  6  2  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22  8  2  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  3  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
  8  3  1  0     0  0
 17 11  1  0     0  0
 10 13  2  0     0  0
 27 12  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.56703070912559

><pIC50 value against TTDR01183>
6

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    1.5000   -0.1500    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4333   -1.2667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.0833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3708   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.8042    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  1  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 20  1  0     0  0
  9 17  1  1     0  0
 18 17  2  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
  1 21  1  1     0  0
  2 22  1  1     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 13 15  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
9

><pIC50 value against TTDR01183>
10

$$$$

          11280715222D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    4.0917   -1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750    0.2958    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
  7  3  1  0     0  0
 10 15  1  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.13608262304214

><pIC50 value against TTDR01183>
7.30102999566398

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 36  0     1  0            999 V2000
    4.5500   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7917   -2.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5417   -0.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8000   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4542   -1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1250   -2.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -3.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.2042    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  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17 15  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20 11  2  0     0  0
 21  8  1  0     0  0
 22 13  2  0     0  0
 23  2  2  0     0  0
 24 21  1  0     0  0
 25 14  2  0     0  0
  3 26  1  1     0  0
  4 27  1  1     0  0
 28 13  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
 16 22  1  0     0  0
 31 29  2  0     0  0
 19  6  1  0     0  0
  7  8  1  0     0  0
 24 12  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.92009553233328

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -5.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1042   -6.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417   -5.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    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 15  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 20  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  6  1  0     0  0
 15 13  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20 28  1  0     0  0
 21  6  2  0     0  0
 22 19  1  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27 32  1  0     0  0
 28 33  2  0     0  0
 29 14  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 29  2  0     0  0
 33 29  1  0     0  0
 16 18  1  0     0  0
  5  4  1  0     0  0
 11 22  1  0     0  0
 17 12  1  0     0  0
 27 20  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.67985371388895

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715312D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    0.9667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.2292    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  2  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  8  1  0     0  0
 16 14  2  0     0  0
 17 16  1  0     0  0
  6  5  1  0     0  0
 10 12  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.5016894462104

><pIC50 value against TTDR01183>
5

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    0.3750   -1.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4000   -0.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7125   -1.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -0.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0417   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  9  5  1  1     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  4  1  0     0  0
 18 17  1  0     0  0
 19 11  2  0     0  0
 20 19  1  0     0  0
 21  5  2  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
  2 25  1  1     0  0
  1 26  1  1     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 12 20  2  0     0  0
 10 15  1  0     0  0
  4  2  1  0     0  0
 18  9  1  0     0  0
 34 35  2  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.31875876262441

><pIC50 value against TTDR01183>
10

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.6875    0.3208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6875   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1875    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    2.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -2.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7375   -1.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0875   -1.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  7  4  2  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 25  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19 13  2  0     0  0
 20  8  2  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 28  2  0     0  0
 25 29  1  0     0  0
 26 15  1  0     0  0
 27  3  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
  8  3  1  0     0  0
 17 11  1  0     0  0
 10 12  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.82681373158773

><pIC50 value against TTDR01183>
5.92081875395237

$$$$

          11280714582D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    6.1542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9000   -3.9250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9667   -5.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -4.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -5.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9667   -6.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2292   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1125   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -7.0500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  1     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12 23  1  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  1  2  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22 19  2  0     0  0
 23 16  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
  2 26  1  1     0  0
  4 27  1  1     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
  9 33  1  6     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  9 20  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.07058107428571

><pIC50 value against TTDR01183>
7.07058107428571

$$$$

          11280715192D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -2.3167    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 17  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18  3  1  0     0  0
 19 10  2  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  5  2  0     0  0
 23 21  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 15  2  0     0  0
  1 27  1  1     0  0
  2 28  1  1     0  0
 29  8  2  0     0  0
 30 14  2  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 34  2  0     0  0
 34 30  1  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 18 20  1  0     0  0
  6  4  1  0     0  0
 11 23  1  0     0  0
 19 15  1  0     0  0
 29 33  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.54211810326601

><pIC50 value against TTDR01183>
9

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12 15  1  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20  1  2  0     0  0
 21 16  1  0     0  0
 22 13  2  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 13  1  0     0  0
  2 26  1  1     0  0
  3 27  1  1     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 19  6  1  0     0  0
  7  8  1  0     0  0
 12  4  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.39794000867204

><pIC50 value against TTDR01183>
8.39794000867204

$$$$

          08180812482D 1   1.00000     0.00000     0

 12 10  0     0  0            999 V2000
    2.7500    0.6875    0.0000 N   0  3  0  0  0  0           0  0  0
    2.7458    1.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4582    1.9286    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0293    1.9214    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1748    1.5197    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4540    2.7536    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0251    2.7464    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3169    1.5053    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0376    0.2714    0.0000 O   0  5  0  0  0  0           0  0  0
    3.4665    0.2786    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4707   -0.5464    0.0000 O   0  5  0  0  0  0           0  0  0
    5.2125   -0.0625    0.0000 Na  0  3  0  0  0  0           0  0  0
  3  6  1  0     0  0
  2  3  1  0     0  0
  4  7  1  0     0  0
  4  8  1  0     0  0
  2  4  1  0     0  0
  1  9  1  0     0  0
  1  2  1  0     0  0
  1 10  2  0     0  0
  3  5  1  0     0  0
 10 11  1  0     0  0
M  CHG  4   1   1   9  -1  11  -1  12   1
M  END

><pIC50 value against TTDR01182>


><pIC50 value against TTDR01183>


$$$$

          11280715182D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
 24 29  2  0     0  0
  2 25  1  1     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 30 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.16749108729376

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    4.4292   -4.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4125   -5.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4167   -5.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0792   -5.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -5.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1667   -4.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7417   -7.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -6.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1667   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -7.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.9292    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 15  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19 13  1  0     0  0
 20  6  1  0     0  0
 21  5  2  0     0  0
 22 20  1  0     0  0
 23 12  2  0     0  0
 24 19  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 13  2  0     0  0
 28 19  2  0     0  0
 29 24  2  0     0  0
 30 24  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 18  1  0     0  0
  6  4  1  0     0  0
 22 10  1  0     0  0
 17 12  1  0     0  0
 28 32  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.41680122603138

><pIC50 value against TTDR01183>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 42 48  0     1  0            999 V2000
    1.0000   -2.2167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9333   -3.3375    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9333   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -3.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4000   -1.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -1.9917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2958   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2208   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
 10  5  1  1     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  1  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18 10  1  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
  1 26  1  1     0  0
  2 27  1  1     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 21  2  0     0  0
 33 21  1  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 32  1  0     0  0
 38 33  2  0     0  0
 39 30  1  0     0  0
 40 38  1  0     0  0
 41 36  1  0     0  0
 42 34  1  0     0  0
 16 18  1  0     0  0
  7  8  1  0     0  0
  3 11  1  0     0  0
 12 19  1  0     0  0
 42 39  2  0     0  0
 41 35  2  0     0  0
 40 37  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.08618614761628

><pIC50 value against TTDR01183>
10.0457574905607

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.9083   -0.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4000   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375    0.7708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7000    1.0708    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5375   -0.3667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6208   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7 13  1  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13 20  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20 16  2  0     0  0
 21 11  2  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25  3  1  0     0  0
 26  6  2  0     0  0
 27  9  2  0     0  0
 28 29  2  0     0  0
 29 27  1  0     0  0
 11  3  1  0     0  0
 18 14  1  0     0  0
 13 15  2  0     0  0
 28 26  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.3767507096021

><pIC50 value against TTDR01183>
6.43415218132648

$$$$

          11280715072D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    1.6125    0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5375   -0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5458   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.7208    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6042   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1750   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2500   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.6625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9708   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    2.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6750   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    1.2083    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  1  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  4  7  1  1     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20 18  2  0     0  0
 21 16  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  8  6  1  0     0  0
 14 15  1  0     0  0
  3  9  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.1249387366083

><pIC50 value against TTDR01183>
8.82390874094432

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -3.2000    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 15  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 13  1  0     0  0
 21  5  2  0     0  0
 22 19  1  0     0  0
 23 12  2  0     0  0
 24 20  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 13  2  0     0  0
 28 27  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
 31 24  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 18 16  1  0     0  0
  4  6  1  0     0  0
 22 10  1  0     0  0
 12 17  1  0     0  0
 30 24  1  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.09151498112135

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   -0.2708   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833   -3.5125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.9250    0.0000 H   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 13  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 19  1  0     0  0
 12 24  2  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  5  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 10  2  0     0  0
  1 22  1  1     0  0
 23  2  1  0     0  0
 24 14  1  0     0  0
 25 12  1  0     0  0
 26 15  1  0     0  0
 27 20  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
  3 30  1  6     0  0
  5  2  1  0     0  0
 16  9  1  0     0  0
 19 17  2  0     0  0
 25 20  2  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.20065945054642

><pIC50 value against TTDR01183>
5.87289520163519

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    1.6542   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9500   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.5667    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  3  1  0     0  0
  5 13  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 16  2  0     0  0
 14  6  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17  1  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  8 10  1  0     0  0
 15 13  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.97061622231479

><pIC50 value against TTDR01183>
6.20971483596676

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -0.1458   -4.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8583   -6.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1500   -5.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5667   -4.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2792   -4.8792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5708   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -6.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1500   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 17  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18  8  2  0     0  0
  9 19  1  1     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
 22  3  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
  3  8  1  0     0  0
 12 15  1  0     0  0
  6  2  1  0     0  0
 16  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.76955107862173

><pIC50 value against TTDR01183>
6.66154350639539

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 39  0     1  0            999 V2000
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  8  7  1  1     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18 17  1  0     0  0
 19 11  2  0     0  0
 20 19  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23 26  1  0     0  0
 24  7  2  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 20  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
  2 32  1  1     0  0
  1 33  1  1     0  0
 12 20  2  0     0  0
 15  9  1  0     0  0
  2  4  1  0     0  0
  8 18  1  0     0  0
 31 21  1  0     0  0
 30 23  1  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.13076828026902

><pIC50 value against TTDR01183>
10

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    0.3667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4000   -0.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0417   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7125   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0417   -0.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -0.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375    0.0958    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
 10  8  1  1     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20 12  1  0     0  0
 21  8  2  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 20  2  0     0  0
  2 25  1  1     0  0
  3 26  1  1     0  0
 27  4  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
 39 34  1  0     0  0
  6  5  1  0     0  0
 13 19  2  0     0  0
  3 15  1  0     0  0
 18 10  1  0     0  0
 35 38  2  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.46852108295774

><pIC50 value against TTDR01183>
8.88605664769316

$$$$

          11280715282D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    1.5792   -3.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5833   -4.7167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5833   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -4.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1292   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417   -4.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3667   -3.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1292   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7208   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -1.0292    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  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  3  2  0     0  0
  7 10  1  1     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 10  2  0     0  0
 20 18  2  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 14 16  1  0     0  0
  6  5  1  0     0  0
  3  8  1  0     0  0
  9 18  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.44369749923271

><pIC50 value against TTDR01183>
9.23657200643706

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    2.9125   -3.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7625   -4.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9042   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4750   -4.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0500   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7542   -5.6292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6583   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  3  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 12  2  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 10  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 16 15  1  0     0  0
  7  6  1  0     0  0
 11 20  1  0     0  0
 17 12  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.45593195564972

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    6.0042   -4.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8542   -5.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8542   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -5.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0000   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7917   -4.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1875   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -6.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4167   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -1.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7125   -2.9542    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3292   -3.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7167   -6.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.4750    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  1  1  0     0  0
  5 19  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16  1  1  0     0  0
 17  7  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20  4  1  0     0  0
 21  2  1  0     0  0
 22  8  1  0     0  0
 23 14  2  0     0  0
 24 32  1  0     0  0
 25 14  1  0     0  0
 26  6  2  0     0  0
 27 15  2  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 24  2  0     0  0
 32 21  1  0     0  0
  1 33  1  1     0  0
  2 34  1  1     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 20 22  1  0     0  0
  7  5  1  0     0  0
  3 11  1  0     0  0
 13 24  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.05551732784983

><pIC50 value against TTDR01183>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -2.8667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.3292    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  1  1  0     0  0
  5 15  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 27  2  0     0  0
 23  6  2  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 24  2  0     0  0
 27 25  1  0     0  0
 28 19  2  0     0  0
 29 17  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 21  1  0     0  0
 35 21  1  0     0  0
 36 21  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 39 38  1  0     0  0
 18 16  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 19 10  1  0     0  0
 39 37  1  0     0  0
 22 26  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.82390874094432

><pIC50 value against TTDR01183>
10

$$$$

          11280715412D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.1292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9417    0.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3625   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8292   -0.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3042   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7167    0.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1167    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2958   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  1     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  9  2  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 21  2  0     0  0
 15  3  1  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19  8  2  0     0  0
 20  1  2  0     0  0
 21 19  1  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 13  1  0     0  0
  2 26  1  1     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 16  4  1  0     0  0
  6  5  1  0     0  0
 11 10  1  0     0  0
 14 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.52287874528034

><pIC50 value against TTDR01183>
7.52287874528034

$$$$

  SciTegic10041218082D

 35 38  0  0  1  0            999 V2000
   10.8458   -4.0338    0.0000 C   0  0
    9.8061   -5.0744    0.0000 C   0  0  2  0  0  0
   10.5861   -4.8203    0.0000 C   0  0  2  0  0  0
    9.8014   -5.8932    0.0000 C   0  0  2  0  0  0
    9.0847   -6.3057    0.0000 C   0  0  1  0  0  0
    8.3685   -5.8870    0.0000 C   0  0  1  0  0  0
    4.7942   -7.1436    0.0000 P   0  0
   11.6554   -3.8673    0.0000 N   0  0
    7.6603   -6.3037    0.0000 C   0  0
    7.6640   -7.1308    0.0000 C   0  0
    9.0899   -4.6557    0.0000 C   0  0
   11.0653   -5.4865    0.0000 C   0  0
   10.5795   -6.1529    0.0000 C   0  0
    8.3691   -5.0599    0.0000 C   0  0
    9.0884   -7.1245    0.0000 C   0  0
    6.9442   -5.9017    0.0000 C   0  0
   10.2917   -3.4180    0.0000 O   0  0
    4.0381   -7.1469    0.0000 O   0  0
    6.9516   -7.5558    0.0000 C   0  0
    8.3759   -7.5412    0.0000 C   0  0
    5.5187   -7.5539    0.0000 C   0  0
    6.2312   -7.1372    0.0000 C   0  0
    4.7906   -6.3165    0.0000 O   0  0
    4.7979   -7.9707    0.0000 O   0  0
   11.9151   -3.0766    0.0000 C   0  0
   12.2095   -4.4789    0.0000 C   0  0
    6.2275   -6.3101    0.0000 C   0  0
    9.7940   -4.2390    0.0000 C   0  0
   11.3609   -2.4650    0.0000 C   0  0
   11.9499   -5.2695    0.0000 C   0  0
   13.0150   -4.3124    0.0000 C   0  0
   12.7206   -2.9101    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  4  1  0
  6 14  1  0
  7 21  1  0
  8  1  1  0
  9  6  1  0
 10  9  2  0
 11  2  1  0
 12  3  1  0
 13 12  1  0
 14 11  1  0
 15  5  1  0
 16  9  1  0
 17  1  2  0
 18  7  2  0
 19 10  1  0
 20 15  1  0
 21 22  1  0
 22 27  1  0
 23  7  1  0
 24  7  1  0
 25  8  1  0
 26  8  1  0
 27 16  2  0
  2 28  1  1
 29 25  1  0
 30 26  1  0
 31 26  1  0
 32 25  1  0
  4 13  1  0
  6  5  1  0
 10 20  1  0
 19 22  2  0
  6 33  1  6
  5 34  1  1
  4 35  1  6
M  END

><pIC50 value against TTDR01182>
6.13076828026902

><pIC50 value against TTDR01183>
6.13076828026902

$$$$

          11280715432D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -2.0250    0.5458    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4500   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5958   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500    3.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1750   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  7  4  2  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10 21  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 24  2  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  8  2  0     0  0
 23 27  2  0     0  0
 24 28  1  0     0  0
 25 15  1  0     0  0
 26  3  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 17  1  0     0  0
 30 17  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
  8  3  1  0     0  0
 18 11  1  0     0  0
 10 12  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.33441900898205

><pIC50 value against TTDR01183>
6.4294570601181

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -1.6208    0.2583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    2.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7708   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 22  2  0     0  0
 17  6  1  0     0  0
 18  5  2  0     0  0
 19 13  2  0     0  0
 20 11  2  0     0  0
 21  7  2  0     0  0
 22 28  1  0     0  0
 23 27  2  0     0  0
 24 11  1  0     0  0
 25 15  1  0     0  0
 26  3  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
  7  3  1  0     0  0
 17 10  1  0     0  0
  9 12  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.44249279809434

><pIC50 value against TTDR01183>
6.51144928349956

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    3.2625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3875   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -4.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8 18  1  0     0  0
  9 30  1  0     0  0
 10  5  2  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 23  2  0     0  0
 19  3  1  0     0  0
 20 24  1  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27  4  1  0     0  0
 28  6  1  0     0  0
 29 19  1  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 12 32  1  1     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
  3  6  1  0     0  0
 18 22  1  0     0  0
 28 36  2  0     0  0
 20 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.39794000867204

><pIC50 value against TTDR01183>
8.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    2.9417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1000   -2.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2375   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6625   -3.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0917   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667   -3.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8792   -2.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1417   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -5.8750    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.8125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -2.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
  9 10  1  1     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21  4  1  0     0  0
 22 12  2  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
  6  8  1  0     0  0
 14 18  1  0     0  0
  3 13  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.49485002168009

><pIC50 value against TTDR01183>
9.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 40  0     1  0            999 V2000
    3.6875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3292   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.1250    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6750   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8 13  1  0     0  0
 10  9  1  1     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16  2  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23  9  2  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28  4  1  0     0  0
 29 14  2  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 20  1  0     0  0
  2 33  1  1     0  0
  3 34  1  1     0  0
  8  6  1  0     0  0
 16 24  1  0     0  0
  3 15  1  0     0  0
 10 19  1  0     0  0
 31 21  1  0     0  0
 30 20  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.34678748622466

><pIC50 value against TTDR01183>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    6.5167   -4.1000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2250   -5.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6375   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3542   -3.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4625   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7792   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9792   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -7.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1792   -2.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -0.5417    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  1  1  0     0  0
  5 18  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 22  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23  6  2  0     0  0
 24 14  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 14  1  0     0  0
  1 28  1  1     0  0
 29 31  1  0     0  0
  2 30  1  1     0  0
 31 26  2  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 12  1  0     0  0
 35 12  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 20 19  1  0     0  0
  5  7  1  0     0  0
 13  3  2  0     0  0
 37 36  1  0     0  0
 10  9  2  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.22184874961636

><pIC50 value against TTDR01183>
10

$$$$

  CDK    11/9/10,11:19

 52 58  0  0  0  0  0  0  0  0999 V2000
    6.3462    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    0.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8451   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -2.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7014   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411   -2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   -2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0479   -4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -4.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -5.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -5.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -5.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -4.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733   -2.7594    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 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  8  6  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8 25  1  0  0  0  0 
 11 25  1  0  0  0  0 
 25 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 34 32  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 37 36  1  1  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 41 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 38 48  2  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 34 51  1  0  0  0  0 
 37 51  1  0  0  0  0 
 51 52  1  1  0  0  0 
M  END

><pIC50 value against TTDR01182>
6.89619627904404

><pIC50 value against TTDR01183>
8.65757731917779

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.7250   -1.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7250   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 15  1  0     0  0
  8  1  1  0     0  0
  9 20  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 21  2  0     0  0
 19  5  2  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 11  2  0     0  0
 23  7  2  0     0  0
 24  3  1  0     0  0
 25 11  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
  3  7  1  0     0  0
 10 17  1  0     0  0
 12  9  2  0     0  0
 16 26  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.01547268665621

><pIC50 value against TTDR01183>
6.33068311943389

$$$$

          11280715182D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 11  2  0     0  0
 24 22  2  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.73992861201492

><pIC50 value against TTDR01183>
10

$$$$

          11280714502D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
    1.7000   -6.9917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4500   -8.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -8.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -6.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1625   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -9.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4875   -5.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708   -9.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -9.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.2667    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 15  1  0     0  0
  7  5  1  1     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 13  2  0     0  0
 21  5  2  0     0  0
 22 19  1  0     0  0
 23 12  2  0     0  0
 24 20  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 13  1  0     0  0
 28 27  2  0     0  0
 29 20  1  0     0  0
 30 28  1  0     0  0
 31 24  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 16 18  1  0     0  0
  6  4  1  0     0  0
 10 22  1  0     0  0
 17 12  1  0     0  0
 24 30  2  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.09151498112135

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    1.2292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3792    0.3583    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9417   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667    0.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9417   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750   -0.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4292    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.8750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1958   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    1.5458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8792    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -3.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125    2.4875    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  8  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 12  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  2  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 14  1  0     0  0
 22 11  2  0     0  0
 23 18  1  0     0  0
  3 24  1  1     0  0
  4 25  1  1     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
  7 10  1  0     0  0
 11 21  1  0     0  0
  4 13  1  0     0  0
 17  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5

><pIC50 value against TTDR01183>
6.76955107862173

$$$$

          11280715262D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.6292   -3.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9167   -4.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -4.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.0000    0.0000 H   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 12  1  0     0  0
  6 16  1  0     0  0
  7  4  2  0     0  0
  8  6  3  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
  1 19  1  1     0  0
 20  2  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  3 26  1  6     0  0
  2  5  1  0     0  0
 10 13  1  0     0  0
 14 16  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.67778070526608

><pIC50 value against TTDR01183>
7.2839966563652

$$$$

          11280715432D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.5208   -0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5208   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    2.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2333   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.4083    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17  5  2  0     0  0
 18 13  2  0     0  0
 19 15  1  0     0  0
 20  7  2  0     0  0
 21  3  1  0     0  0
 22 19  1  0     0  0
 23 15  2  0     0  0
 24 19  2  0     0  0
 25 23  1  0     0  0
 26 25  2  0     0  0
  7  3  1  0     0  0
 16 11  1  0     0  0
 10 12  2  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.86012091359876

><pIC50 value against TTDR01183>
6.77989191195995

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    3.3417   -3.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6292   -4.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3417   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -3.7500    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
    3.3417   -5.4042    0.0000 H   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 12  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 16  1  0     0  0
 11 10  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  5  2  0     0  0
 16 17  1  0     0  0
 17  9  2  0     0  0
  1 18  1  1     0  0
 19  2  1  0     0  0
 20 11  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  3 26  1  6     0  0
  2  5  1  0     0  0
  8 13  1  0     0  0
 14 16  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.22184874961636

><pIC50 value against TTDR01183>
5.85387196432176

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 33  0     1  0            999 V2000
    1.8250   -2.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9750   -0.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5292   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2417   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0167    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4750    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    1.2458    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  2  2  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 13 14  1  1     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 12  2  0     0  0
  1 23  1  1     0  0
  7 24  1  1     0  0
 25  8  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  4 10  1  0     0  0
  8 15  1  0     0  0
  7 11  1  0     0  0
  5 12  1  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5

><pIC50 value against TTDR01183>
8.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 29  0     1  0            999 V2000
    1.1917   -1.1375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2417   -0.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1875   -1.9625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0375    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4625   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -3.1917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9583   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  8  2  0     0  0
 12 15  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18 16  2  0     0  0
 19  3  1  0     0  0
 20  6  1  0     0  0
  1 21  1  1     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
  3 24  1  1     0  0
 23 25  1  1     0  0
 10 14  1  0     0  0
  7  9  1  0     0  0
 12  6  2  0     0  0
 18 11  1  0     0  0
 23 20  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5

><pIC50 value against TTDR01183>
5

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
  1 23  1  1     0  0
 24 29  2  0     0  0
  2 25  1  1     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 17 15  1  0     0  0
  4  5  1  0     0  0
 20 10  1  0     0  0
 11 16  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.92081875395237

><pIC50 value against TTDR01183>
9

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    2.5000   -0.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2417   -1.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -0.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9917   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250    0.5458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5125   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.6917    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  1  1  0     0  0
  9  5  1  1     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  3  2  0     0  0
 13  1  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 16 18  1  0     0  0
  8  6  1  0     0  0
  3 10  1  0     0  0
 12 19  1  0     0  0
 34 35  2  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.85387196432176

><pIC50 value against TTDR01183>
9.63827216398241

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    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  1  1  0     0  0
  5 15  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 24  1  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23 20  2  0     0  0
 24 18  1  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 12  2  0     0  0
 28 17  2  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 32  2  0     0  0
 19 16  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 20 10  1  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.56863623584101

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4542   -4.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -5.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5000   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7250   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -6.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3000   -6.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -4.5292    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  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  3  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 12  2  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 10  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 16 15  1  0     0  0
  7  6  1  0     0  0
 11 20  1  0     0  0
 17 12  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDR01182>
6.45593195564972

><pIC50 value against TTDR01183>
7.60906489289662

$$$$

          11280715262D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   -0.2708   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833   -3.5125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.9250    0.0000 H   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 13  1  0     0  0
  6  4  2  0     0  0
  7 22  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 12  2  0     0  0
 12 21  1  0     0  0
 13  8  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 10  2  0     0  0
  1 24  1  1     0  0
 25  2  1  0     0  0
 26 16  2  0     0  0
 27 17  2  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  3 30  1  6     0  0
  5  2  1  0     0  0
 14  9  1  0     0  0
 21 15  2  0     0  0
 16 17  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.46852108295774

><pIC50 value against TTDR01183>
6.49485002168009

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 32  0     1  0            999 V2000
    2.9167   -0.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667   -1.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9167   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4792   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -1.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4792   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.9083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750    1.2458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3833   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  5  4  1  1     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 22  1  0     0  0
 19  4  2  0     0  0
 20 28  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
  1 23  1  1     0  0
  2 24  1  1     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
  3  9  1  0     0  0
 20 27  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.24412514432751

><pIC50 value against TTDR01183>
8.88605664769316

$$$$

  SciTegic01161211212D

 51 54  0  0  0  0            999 V2000
   -2.4971   -1.5911    0.0000 C   0  0  2  0  0  0
   -3.2116   -1.1786    0.0000 O   0  0
   -3.9261   -1.5911    0.0000 C   0  0  1  0  0  0
   -3.9261   -2.4161    0.0000 C   0  0  1  0  0  0
   -3.2116   -2.8286    0.0000 C   0  0  2  0  0  0
   -2.4971   -2.4161    0.0000 C   0  0  2  0  0  0
   -1.7826   -1.1786    0.0000 O   0  0
   -4.5094   -1.0077    0.0000 C   0  0
   -4.6406   -2.0036    0.0000 C   0  0
   -4.7511   -2.4161    0.0000 C   0  0
   -4.3386   -3.1306    0.0000 O   0  0
   -1.9138   -1.8327    0.0000 C   0  0
   -1.7827   -2.8286    0.0000 O   0  0
   -1.9889   -4.1250    0.0000 C   0  0  1  0  0  0
   -3.7950   -3.4119    0.0000 C   0  0
   -2.5104   -3.2941    0.0000 O   0  0
   -1.5764   -4.8395    0.0000 C   0  0  1  0  0  0
   -2.8139   -4.1250    0.0000 O   0  0
   -3.2264   -4.8395    0.0000 C   0  0  1  0  0  0
   -2.8139   -5.5539    0.0000 C   0  0  1  0  0  0
   -1.9889   -5.5539    0.0000 C   0  0  2  0  0  0
   -4.0233   -4.6259    0.0000 C   0  0
   -3.6389   -5.5539    0.0000 C   0  0
   -3.5284   -5.9664    0.0000 O   0  0
   -2.8139   -6.3789    0.0000 C   0  0
   -1.9889   -6.3789    0.0000 C   0  0
   -1.2744   -5.9664    0.0000 O   0  0
   -0.7809   -4.9573    0.0000 O   0  0
   -1.1920   -3.9115    0.0000 C   0  0
   -5.3063   -1.2212    0.0000 O   0  0
   -0.9858   -1.3921    0.0000 C   0  0
   -0.2713   -0.9796    0.0000 C   0  0
   -0.9858   -2.2171    0.0000 C   0  0
   -0.2713   -2.6296    0.0000 C   0  0
    0.4432   -2.2171    0.0000 C   0  0
    0.4432   -1.3921    0.0000 C   0  0
   -0.2713   -3.4546    0.0000 O   0  0
    1.1577   -0.9796    0.0000 O   0  0
    1.1577   -2.6296    0.0000 C   0  0
    1.8722   -2.2171    0.0000 C   0  0
    1.1577   -3.4546    0.0000 O   0  0
    1.8722   -1.3921    0.0000 C   0  0
    2.5867   -0.9796    0.0000 C   0  0
    3.3011   -1.3921    0.0000 C   0  0
    4.0156   -0.9796    0.0000 C   0  0
    4.0156   -0.1546    0.0000 C   0  0
    3.3011    0.2579    0.0000 C   0  0
    2.5866   -0.1546    0.0000 C   0  0
    4.7301    0.2579    0.0000 O   0  0
    4.7301    1.0829    0.0000 C   0  0
    4.7301   -1.3921    0.0000 O   0  0
  1  2  1  0
  6  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  1
  3  8  1  1
  3  9  1  6
  4 10  1  1
  4 11  1  6
  6 12  1  1
  6 13  1  6
 14 13  1  1
  5 15  1  6
  5 16  1  1
 17 14  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 19 22  1  1
 19 23  1  6
 20 24  1  1
 20 25  1  0
 21 26  1  1
 21 27  1  6
 17 28  1  6
 14 29  1  6
  8 30  1  0
  7 31  1  0
 32 31  2  0
 31 33  1  0
 32 36  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 34 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 39 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 48  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 45 51  1  0
M  END

><pIC50 value against TTDR01182>
9.39794000867204

><pIC50 value against TTDR01183>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    3.5167   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5250   -2.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -1.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9417   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -2.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -1.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -6.0292    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 12  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  8  9  1  1     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  2  1  0     0  0
 18  9  1  0     0  0
 19 11  1  0     0  0
 20  9  2  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
  3 23  1  1     0  0
  4 24  1  1     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  5 10  1  0     0  0
 14 22  1  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5

><pIC50 value against TTDR01183>
7.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7167   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -2.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4500   -2.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2625   -2.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4917   -6.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9542   -6.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1417   -6.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 20  1  0     0  0
  6 13  1  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 17  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 19  1  0     0  0
 18  1  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21  4  1  0     0  0
 22 14  2  0     0  0
 23  3  2  0     0  0
 24 10  1  0     0  0
 25  9  1  0     0  0
 26  7  2  0     0  0
 27 25  1  0     0  0
 28 17  2  0     0  0
 29 16  2  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33 11  1  0     0  0
 34 11  1  0     0  0
 35 11  1  0     0  0
  1 36  1  1     0  0
  2 37  1  1     0  0
 21 24  1  0     0  0
  9  5  1  0     0  0
 15 27  1  0     0  0
 22 16  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.23657200643706

><pIC50 value against TTDR01183>
10

$$$$

          11280715252D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    5.5375   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3875   -3.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5292   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6750   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.9667    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 13  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 18  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  2  1  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
  1 20  1  1     0  0
  2 21  1  1     0  0
  8 22  1  1     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 27  1  0     0  0
 16 14  1  0     0  0
  4  5  1  0     0  0
 12  6  1  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.56863623584101

><pIC50 value against TTDR01183>
6.55284196865778

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    3.4750   -6.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3250   -7.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0375   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -7.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6125   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.3375    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  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  1  1  0     0  0
  8 11  1  1     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
 20 15  1  0     0  0
  1 21  1  1     0  0
 22 11  1  0     0  0
  2 23  1  1     0  0
 24 22  1  0     0  0
 14 16  1  0     0  0
  6  5  1  0     0  0
  3  7  1  0     0  0
  9 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.82390874094432

><pIC50 value against TTDR01183>
8.49485002168009

$$$$

  SciTegic10041218072D

 35 38  0  0  1  0            999 V2000
   10.8508   -4.0266    0.0000 C   0  0
    9.8118   -5.0637    0.0000 C   0  0  2  0  0  0
   10.5963   -4.8063    0.0000 C   0  0  2  0  0  0
    9.8075   -5.8885    0.0000 C   0  0  2  0  0  0
    7.6468   -6.3133    0.0000 C   0  0
    8.3628   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0802   -6.3107    0.0000 C   0  0  1  0  0  0
   11.6526   -3.8658    0.0000 N   0  0
    6.2319   -7.1407    0.0000 C   0  0
    7.6483   -7.1382    0.0000 C   0  0
    6.2305   -6.3159    0.0000 C   0  0
    6.9407   -5.9050    0.0000 C   0  0
    6.9437   -7.5490    0.0000 C   0  0
    5.5273   -7.5515    0.0000 C   0  0
    9.0886   -4.6441    0.0000 C   0  0
    4.8126   -5.5051    0.0000 N   0  0
    5.5243   -5.9133    0.0000 C   0  0
   11.0866   -5.4767    0.0000 C   0  0
    8.3613   -5.0550    0.0000 C   0  0
   10.5987   -6.1544    0.0000 C   0  0
    9.0817   -7.1356    0.0000 C   0  0
   10.3150   -3.4133    0.0000 O   0  0
    8.3658   -7.5464    0.0000 C   0  0
    5.5288   -8.3706    0.0000 O   0  0
   11.9185   -3.0861    0.0000 C   0  0
   12.1998   -4.4679    0.0000 C   0  0
    4.8156   -7.1433    0.0000 O   0  0
    9.8046   -4.2446    0.0000 C   0  0
   11.9452   -5.2533    0.0000 C   0  0
   13.0015   -4.3071    0.0000 C   0  0
   11.3713   -2.4728    0.0000 C   0  0
   12.7202   -2.9140    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  1
  4  2  1  0
  5  6  1  0
  6 19  1  0
  7  4  1  0
  8  1  1  0
  9 11  2  0
 10  5  1  0
 11 12  1  0
 12  5  2  0
 13 10  2  0
 14  9  1  0
 15  2  1  0
 16 17  3  0
 17 11  1  0
 18  3  1  0
 19 15  1  0
 20 18  1  0
 21  7  1  0
 22  1  2  0
 23 21  1  0
 24 14  2  0
 25  8  1  0
 26  8  1  0
 27 14  1  0
  2 28  1  1
 29 26  1  0
 30 26  1  0
 31 25  1  0
 32 25  1  0
 20  4  1  0
  6  7  1  0
 23 10  1  0
  9 13  1  0
  6 33  1  6
  7 34  1  1
  4 35  1  6
M  END

><pIC50 value against TTDR01182>
7.18708664335714

><pIC50 value against TTDR01183>
7.18708664335714

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.5167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.7375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6750   -1.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2375   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -1.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  8  9  1  1     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
  6  5  1  0     0  0
 14 21  1  0     0  0
 12  3  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDR01182>
5.10790539730952

><pIC50 value against TTDR01183>
7.53760200210104

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -1.6708    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    2.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  3  1  0     0  0
 21 25  2  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 22  2  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
  7  3  1  0     0  0
 15 10  1  0     0  0
  9 11  2  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.67985371388895

><pIC50 value against TTDR01183>
5.48148606012211

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.2917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4417   -1.7875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4208   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -1.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0042   -2.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4375   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1250   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -5.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.8458   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22 12  2  0     0  0
  2 23  1  1     0  0
  3 24  1  1     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  7 10  1  0     0  0
 14 20  1  0     0  0
 13  3  1  0     0  0
 17  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.29242982390206

><pIC50 value against TTDR01183>
8.72124639904717

$$$$

          11280715122D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -2.8167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.1625    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  1  1  0     0  0
  5 15  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 25  1  0     0  0
 20 12  1  0     0  0
 21  6  2  0     0  0
 22 19  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
  1 26  1  1     0  0
 27 30  1  0     0  0
  2 28  1  1     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 27  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 18 16  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 34 35  1  0     0  0
 19 10  1  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.16749108729376

><pIC50 value against TTDR01183>
10

$$$$

          11280715182D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.9375    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  6  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 11  2  0     0  0
 24 22  2  0     0  0
  1 25  1  1     0  0
  2 26  1  1     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
 15 17  1  0     0  0
  5  4  1  0     0  0
 10 20  1  0     0  0
 16 11  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.68824613894425

><pIC50 value against TTDR01183>
9.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.1375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2917   -0.8167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5708   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0750   -0.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8542   -1.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2792   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -2.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5708   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.3708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7917    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -0.0875    0.0000 C   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  1  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  6  9  1  1     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 12  1  0     0  0
  2 22  1  1     0  0
  3 23  1  1     0  0
 24  4  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
  7 10  1  0     0  0
 11 14  2  0     0  0
 15  3  1  0     0  0
 18  6  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.55284196865778

><pIC50 value against TTDR01183>
8.09151498112135

$$$$

          11280714492D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   -3.3250   -7.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -5.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7417   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6083   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4750   -5.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7500   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -6.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6083   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -8.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5375   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0375   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  5  2  1  1     0  0
  3 15  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 14  2  0     0  0
 12  6  2  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  2  2  0     0  0
 23 13  1  0     0  0
 24  1  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
  3 27  1  1     0  0
  4 28  1  1     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 13  4  1  0     0  0
 19  9  1  0     0  0
  3  7  1  0     0  0
 17  5  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.69897000433602

><pIC50 value against TTDR01183>
7.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.4750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3292   -3.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1917   -5.1250    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4667   -3.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0375   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4792   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  1  1  1     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9 22  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20  1  2  0     0  0
 21  4  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
  2 27  1  1     0  0
  3 28  1  1     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
  7 19  1  0     0  0
 10  8  1  0     0  0
  5 13  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.60205999132796

><pIC50 value against TTDR01183>
7.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    1.1042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.1917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -0.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6667   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542    0.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6625    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13 35  1  0     0  0
 14  5  2  0     0  0
 15 12  1  0     0  0
 16 13  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21  3  1  0     0  0
 22 28  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25 20  2  0     0  0
 26 17  1  0     0  0
 27 19  1  0     0  0
 28 18  2  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31  4  1  0     0  0
 32  6  1  0     0  0
 33  7  1  0     0  0
 34 21  1  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 36  1  0     0  0
 38 30  1  0     0  0
 39 29  1  0     0  0
 40 38  1  0     0  0
 41 38  1  0     0  0
 42 39  1  0     0  0
 43 39  1  0     0  0
 44 31  2  0     0  0
 45 44  1  0     0  0
  3  6  1  0     0  0
 45 32  2  0     0  0
 37 15  2  0     0  0
 23 27  2  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDR01182>
8.52287874528034

><pIC50 value against TTDR01183>
7.95860731484177

$$$$

  SciTegic10041218082D

 34 37  0  0  1  0            999 V2000
   10.8506   -4.0269    0.0000 C   0  0
    9.8116   -5.0638    0.0000 C   0  0  2  0  0  0
    6.2322   -7.1406    0.0000 C   0  0
   10.5960   -4.8065    0.0000 C   0  0  2  0  0  0
    9.8074   -5.8886    0.0000 C   0  0  2  0  0  0
    7.6469   -6.3133    0.0000 C   0  0
    8.3628   -5.8912    0.0000 C   0  0  2  0  0  0
    9.0802   -6.3107    0.0000 C   0  0  1  0  0  0
   11.6522   -3.8661    0.0000 N   0  0
    6.9439   -7.5488    0.0000 C   0  0
    6.2308   -6.3158    0.0000 C   0  0
    7.6484   -7.1380    0.0000 C   0  0
    6.9409   -5.9051    0.0000 C   0  0
    5.5277   -7.5514    0.0000 C   0  0
    9.0885   -4.6443    0.0000 C   0  0
   11.0863   -5.4768    0.0000 C   0  0
    8.3613   -5.0551    0.0000 C   0  0
   10.5985   -6.1544    0.0000 C   0  0
    9.0817   -7.1354    0.0000 C   0  0
   10.3148   -3.4136    0.0000 O   0  0
    8.3658   -7.5462    0.0000 C   0  0
    5.5292   -8.3703    0.0000 O   0  0
   11.9181   -3.0865    0.0000 C   0  0
   12.1993   -4.4681    0.0000 C   0  0
    5.5247   -5.9134    0.0000 Br  0  0
    4.8161   -7.1431    0.0000 O   0  0
    9.8044   -4.2448    0.0000 C   0  0
   12.7197   -2.9144    0.0000 C   0  0
   11.9448   -5.2534    0.0000 C   0  0
   13.0010   -4.3073    0.0000 C   0  0
   11.3710   -2.4732    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 11  2  0
  4  1  1  1
  5  2  1  0
  6  7  1  0
  7 17  1  0
  8  5  1  0
  9  1  1  0
 10 12  2  0
 11 13  1  0
 12  6  1  0
 13  6  2  0
 14  3  1  0
 15  2  1  0
 16  4  1  0
 17 15  1  0
 18 16  1  0
 19  8  1  0
 20  1  2  0
 21 19  1  0
 22 14  2  0
 23  9  1  0
 24  9  1  0
 25 11  1  0
 26 14  1  0
  2 27  1  1
 28 23  1  0
 29 24  1  0
 30 24  1  0
 31 23  1  0
 18  5  1  0
  7  8  1  0
 21 12  1  0
  3 10  1  0
  7 32  1  6
  8 33  1  1
  5 34  1  6
M  END

><pIC50 value against TTDR01182>
7.11918640771921

><pIC50 value against TTDR01183>
7.11918640771921

$$$$

          11280715262D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   -0.2708   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833   -3.5125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.9250    0.0000 H   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 14  1  0     0  0
  6 17  2  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 13  2  0     0  0
 13 19  1  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18  5  2  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 25  2  0     0  0
 22 10  2  0     0  0
  1 23  1  1     0  0
 24  2  1  0     0  0
 25 17  1  0     0  0
 26 11  2  0     0  0
 27 20  2  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  3 30  1  6     0  0
  5  2  1  0     0  0
 15  9  1  0     0  0
 19 16  2  0     0  0
 11 20  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDR01182>
7.49485002168009

><pIC50 value against TTDR01183>
6.25963731050576

$$$$

          11280715282D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.1792   -5.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1750   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3292   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -5.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167   -5.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8875   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4500   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1792   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -3.6292    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 11  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  5  1  0     0  0
 13  1  1  0     0  0
 14  6  1  0     0  0
 15 22  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18  7  2  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23  1  1  0     0  0
 24  4  1  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 15  9  1  0     0  0
  8  7  1  0     0  0
  6  4  1  0     0  0
 10 17  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.04575749056067

><pIC50 value against TTDR01183>
6.36653154442041

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.4417   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4250   -5.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8292    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 14  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 18  1  0     0  0
 22 12  2  0     0  0
 23 19  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 23  1  0     0  0
 27 19  2  0     0  0
 28 23  2  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 15 17  1  0     0  0
  6  4  1  0     0  0
 10 21  1  0     0  0
 16 12  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDR01182>
7.95860731484177

><pIC50 value against TTDR01183>
9

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 29  0     1  0            999 V2000
    0.0250   -4.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8125   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -5.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0750   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -4.8292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1208   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -4.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8625   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7000   -5.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8375   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  8  2  0     0  0
 12  6  2  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16 13  1  0     0  0
 17 15  2  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
 21 23  1  0     0  0
 22 21  2  0     0  0
 23 18  1  0     0  0
  1 24  1  1     0  0
  3 25  1  1     0  0
 10 14  1  0     0  0
  7  9  1  0     0  0
 20  6  1  0     0  0
 17 11  1  0     0  0
 21 12  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.70333480973847

><pIC50 value against TTDR01183>
6.70333480973847

$$$$

          11280714502D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.7625   -4.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7542   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7000   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.9000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3750   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542   -6.8667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.3167    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  2  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  9  8  1  1     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13 20  1  0     0  0
 14  1  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 17  1  0     0  0
 19  8  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 13  2  0     0  0
 23  4  1  0     0  0
  1 24  1  1     0  0
  3 25  1  1     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
  4 13  1  0     0  0
 12 16  1  0     0  0
  3  6  1  0     0  0
 18  9  1  0     0  0
M  END

><pIC50 value against TTDR01182>
6.00833099262005

><pIC50 value against TTDR01183>
6.41228903498109

$$$$

          11280715122D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    5.7000   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4042   -7.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4000   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -6.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -5.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -8.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -2.8667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -8.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -2.0042    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  1  1  0     0  0
  5 15  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 27  2  0     0  0
 23  6  2  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 24  2  0     0  0
 27 25  1  0     0  0
 28 19  2  0     0  0
 29 17  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 21  1  0     0  0
 35 21  1  0     0  0
 36 21  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 18 16  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 19 10  1  0     0  0
 39 40  1  0     0  0
 22 26  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.44369749923271

><pIC50 value against TTDR01183>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.2500   -2.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0875   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7125   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.5667    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.4292    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  1  1  0     0  0
  5 16  1  0     0  0
  8  6  1  1     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 13  1  0     0  0
 21 26  1  0     0  0
 22  6  2  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 21  2  0     0  0
 26 18  1  0     0  0
 27 30  2  0     0  0
  1 28  1  1     0  0
  2 29  1  1     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 19 17  1  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 21 10  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDR01182>
8.27572413039921

><pIC50 value against TTDR01183>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    0.3292   -1.0375    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8208   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8208   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3250   -1.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1083   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -2.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1083   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5333   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9583   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    1.0958    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  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  4  7  1  1     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  2  0     0  0
 18 17  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 18  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  6  8  1  0     0  0
 15 16  1  0     0  0
  3  9  2  0     0  0
 11 18  2  0     0  0
M  END

><pIC50 value against TTDR01182>
5.23657200643706

><pIC50 value against TTDR01183>
8.45593195564972

$$$$
