
          11280714562D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.7167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7250   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -4.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -6.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 18  1  0     0  0
 14  9  1  0     0  0
 15 20  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 21  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  5  4  2  0     0  0
  7  8  1  0     0  0
 12 13  1  0     0  0
 20 22  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDC00161>
5.1791420105603

$$$$

          11280715052D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.4292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5042   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.0667    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  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11 12  1  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18 21  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 11  2  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 20 18  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.25649023527157

><pIC50 value against TTDC00161>
6.39794000867204

$$$$

  SciTegic01161211263D

 37 42  0  0  0  0            999 V2000
   11.0726   -1.2963    0.0000 N   0  0
   11.7840   -0.8841    0.0000 C   0  0
   12.4974   -1.2945    0.0000 C   0  0
   13.2125   -0.8830    0.0000 C   0  0
   13.2117   -0.0557    0.0000 C   0  0
   12.4897    0.3582    0.0000 C   0  0
   11.7777   -0.0598    0.0000 C   0  0
   13.9291   -1.2933    0.0000 C   0  0
   14.0132   -2.1133    0.0000 N   0  0
   14.6812   -0.9564    0.0000 S   0  0
   15.2362   -1.5667    0.0000 C   0  0
   14.8224   -2.2822    0.0000 C   0  0
   15.2375   -2.9947    0.0000 C   0  0
   16.0624   -2.9931    0.0000 C   0  0
   16.4702   -2.2729    0.0000 C   0  0
   16.0568   -1.5632    0.0000 C   0  0
   10.3558   -0.8864    0.0000 C   0  0
   10.3604   -0.0565    0.0000 N   0  0
    8.9297   -0.0553    0.0000 N   0  0
    9.6477    0.3576    0.0000 C   0  0
    9.6495    1.1838    0.0000 N   0  0
   10.3666    1.5933    0.0000 C   0  0
   11.2658    2.5876    0.0000 N   0  0
   10.4567    2.4115    0.0000 N   0  0
   11.6770    1.8702    0.0000 C   0  0
   11.1229    1.2552    0.0000 C   0  0
   12.5030    1.8728    0.0000 C   0  0
    9.6463   -1.2971    0.0000 C   0  0
    8.9345   -0.8814    0.0000 C   0  0
    8.2187   -1.2864    0.0000 C   0  0
    8.2134   -2.1110    0.0000 C   0  0
    8.9299   -2.5289    0.0000 C   0  0
    9.6429   -2.1175    0.0000 C   0  0
    7.4954   -2.5230    0.0000 O   0  0
    6.7811   -2.1046    0.0000 C   0  0
    8.9280   -3.3552    0.0000 O   0  0
    8.2109   -3.7647    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 19 29  1  0
  4  5  2  0
 17 28  1  0
 18 20  1  0
 20 19  2  0
  9 12  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
  2  3  2  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
 25 26  2  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 25 27  1  0
 12 13  1  0
  6  7  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  7  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  3  4  1  0
 32 33  1  0
 33 28  2  0
 15 16  2  0
 31 34  1  0
 16 11  1  0
 34 35  1  0
  4  8  1  0
 32 36  1  0
  1 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00247>
6.01772876696043

><pIC50 value against TTDC00161>
5.35654732351381

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
    1.6387   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    2.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    1.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    2.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    4.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 16  1  0  0  0  0
 26 16  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.92081875395237

><pIC50 value against TTDC00161>
6.1249387366083

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.7792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0000   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4292    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  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
  4  5  2  0     0  0
  8  7  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.82390874094432

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.1000   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5042   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -10.7292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 23  1  0     0  0
 19 13  1  0     0  0
 20 14  2  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 18  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 19  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDC00161>
5.74472749489669

$$$$

          11280714572D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
   -0.3208   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1083   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8208   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7250   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5375   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -4.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -8.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -6.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4875    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -8.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 10  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10 13  1  0     0  0
 19 11  1  6     0  0
 12 18  2  0     0  0
 13 25  1  0     0  0
 14  1  1  1     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 31  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20  7  2  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25 23  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
 32  9  1  0     0  0
 33 16  1  0     0  0
 34 17  1  0     0  0
 35 24  2  0     0  0
 36 24  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 39  1  0     0  0
  4  5  1  0     0  0
 28 19  1  0     0  0
 12  9  1  0     0  0
 13 16  2  0     0  0
 30 17  1  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.72353819582676

><pIC50 value against TTDC00161>
5.32975414692588

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4792    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.7292    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
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  5  2  1  0     0  0
 28 26  2  0     0  0
 10 14  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDC00161>
6.15490195998574

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -1.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875    0.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5875    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.1250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7958    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9250   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8000    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2250   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    4.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    4.9792    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  1  2  0     0  0
  7  2  2  0     0  0
 14  8  1  1     0  0
  9 13  2  0     0  0
 10  4  1  0     0  0
 11  3  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  2  0     0  0
  7  9  1  0     0  0
 14 20  1  0     0  0
 28 27  1  0     0  0
 12 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.3767507096021

><pIC50 value against TTDC00161>
6.60205999132796

$$$$

          11280714572D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
   -0.0208   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8083   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -7.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4000   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -5.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -9.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2375   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -7.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8375   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
 19  9  1  6     0  0
 10 12  1  0     0  0
 11 18  2  0     0  0
 12 13  1  0     0  0
 13 25  1  0     0  0
 14  1  1  1     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 31  1  0     0  0
 18  7  1  0     0  0
 19 29  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  6  1  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 22  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32  8  1  0     0  0
 33 24  1  0     0  0
 34 16  1  0     0  0
 35 33  1  0     0  0
 36 17  1  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
 39 35  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  4  5  1  0     0  0
 28 19  1  0     0  0
 11  8  1  0     0  0
 16 13  2  0     0  0
 17 30  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.90308998699194

><pIC50 value against TTDC00161>
6.28316227670048

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -0.0625   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7250    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4833    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -5.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    3.8958    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  1  2  0     0  0
  7  2  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  4  1  0     0  0
 11  3  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  2  0     0  0
  7  9  1  0     0  0
 14 20  1  0     0  0
 28 27  1  0     0  0
 12 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.3767507096021

><pIC50 value against TTDC00161>
6.60205999132796

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   16.5393  -22.6044    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5380  -23.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2489  -23.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2469  -22.1928    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9629  -22.6003    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9680  -23.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7585  -23.6805    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7497  -22.3393    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2379  -23.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0793  -21.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8990  -21.4893    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0603  -20.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3403  -20.2761    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7340  -20.8363    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3907  -22.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0598  -22.9158    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5461  -23.5766    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3656  -23.4876    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2079  -22.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6990  -22.7283    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4815  -22.4661    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4739  -21.6410    0.0000 N   0  0  3  0  0  0           0  0  0
   21.6868  -21.3933    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1348  -21.1515    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8075  -20.3358    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8268  -22.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8260  -21.3712    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1134  -20.9607    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1148  -22.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1127  -20.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0191  -24.4607    0.0000 C   0  0  3  0  0  0           0  0  0
   18.4738  -25.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8250  -24.6251    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8247  -19.7263    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.85387196432176

><pIC50 value against TTDC00161>
7.58502665202918

$$$$

          11280714572D 1   1.00000     0.00000     0

 44 50  0     1  0            999 V2000
   -0.3708   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0458   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.1292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3708   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3292    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -7.6125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2625   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0125   -9.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -6.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3667   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -9.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.9500    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  9  1  6     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11 15  1  0     0  0
 12  4  2  0     0  0
 21 13  1  6     0  0
 14 20  2  0     0  0
 15 28  1  0     0  0
 16  1  1  1     0  0
 17 33  1  0     0  0
 18 24  1  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 32  1  0     0  0
  7 22  1  1     0  0
 23  9  2  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 36  2  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 33 27  1  0     0  0
 34 26  1  0     0  0
 35 12  1  0     0  0
 36 25  1  0     0  0
 37 18  1  0     0  0
 38 17  1  0     0  0
 39 22  1  0     0  0
 40 22  2  0     0  0
 41 37  1  0     0  0
 42 39  2  0     0  0
 43 40  1  0     0  0
 44 43  2  0     0  0
  6  4  1  0     0  0
 31 21  1  0     0  0
 14 12  1  0     0  0
 18 15  2  0     0  0
 34 17  1  0     0  0
  8  7  1  0     0  0
 42 44  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.56863623584101

><pIC50 value against TTDC00161>
6.56066730616974

$$$$

          11280715042D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.7875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.8458    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  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  4  5  2  0     0  0
  8  7  1  0     0  0
 16 17  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.21467016498923

><pIC50 value against TTDC00161>
5.57186520597121

$$$$

          11280714572D 1   1.00000     0.00000     0

 43 49  0     1  0            999 V2000
    1.7292   -6.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -6.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7000   -9.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3208   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -7.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -10.7250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3208   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -8.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5792   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -9.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792  -10.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042  -11.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13 16  1  0     0  0
 24 14  1  6     0  0
 15 23  2  0     0  0
 16 29  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  1  1  1     0  0
 20 10  2  0     0  0
 21 20  1  0     0  0
 22 35  1  0     0  0
 23 11  1  0     0  0
 24 33  1  0     0  0
 25  8  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 10  1  0     0  0
 29 28  2  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 12  1  0     0  0
 37 21  1  0     0  0
 38 22  1  0     0  0
 39 17  2  0     0  0
 40 18  2  0     0  0
 41 37  1  0     0  0
 42 39  1  0     0  0
 43 40  1  0     0  0
  4  5  1  0     0  0
 32 24  1  0     0  0
 15 12  1  0     0  0
 21 16  2  0     0  0
 22 34  1  0     0  0
 18 17  1  0     0  0
 43 42  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDC00161>
5.99139982823808

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   23.3325   -5.5401    0.0000 C   0  0
   23.3313   -6.3692    0.0000 C   0  0
   24.0475   -6.7829    0.0000 C   0  0
   24.7654   -6.3687    0.0000 C   0  0
   24.7625   -5.5365    0.0000 C   0  0
   24.0457   -5.1266    0.0000 C   0  0
   25.4768   -5.1205    0.0000 C   0  0
   26.2371   -5.4531    0.0000 N   0  0
   25.5640   -4.2974    0.0000 S   0  0
   26.3719   -4.1224    0.0000 C   0  0
   26.7854   -4.8355    0.0000 C   0  0
   27.6053   -4.8338    0.0000 C   0  0
   28.0177   -4.1208    0.0000 C   0  0
   27.6041   -3.4077    0.0000 C   0  0
   26.7780   -3.4077    0.0000 C   0  0
   22.6151   -6.7819    0.0000 N   0  0
   21.8995   -6.3681    0.0000 C   0  0
   21.9005   -5.5415    0.0000 N   0  0
   21.1858   -5.1277    0.0000 C   0  0
   20.4687   -5.5405    0.0000 N   0  0
   21.1889   -6.7791    0.0000 C   0  0
   20.4712   -6.3723    0.0000 C   0  0
   19.7622   -6.7903    0.0000 C   0  0
   19.7697   -7.6150    0.0000 C   0  0
   20.4921   -8.0198    0.0000 C   0  0
   21.1981   -7.5995    0.0000 C   0  0
   19.0584   -8.0362    0.0000 Cl  0  0
   22.6165   -5.1270    0.0000 F   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.15490195998574

><pIC50 value against TTDC00161>
6

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    4.2042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -5.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -6.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.4000    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  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 12  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
  4  5  2  0     0  0
  9  8  1  0     0  0
 19 22  1  0     0  0
 18 21  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.05551732784983

><pIC50 value against TTDC00161>
7.23433144524099

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.3917   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -8.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4667   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -9.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -8.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -9.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -9.4792    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  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 23  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 26  1  0     0  0
 26 20  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 16 19  2  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.34678748622466

><pIC50 value against TTDC00161>
6.60906489289662

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4667   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -9.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -9.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -8.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -9.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.1125    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  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9 11  3  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  2  0     0  0
 15 20  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 12  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 21 20  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.11350927482752

><pIC50 value against TTDC00161>
6.62160209905186

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.4667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -8.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -9.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5750   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167  -10.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -9.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8542   -2.3917    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8667   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.0042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.4417    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
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  7 10  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14  6  1  0     0  0
 15 21  1  0     0  0
 16  6  2  0     0  0
 17  4  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20  9  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24  7  2  0     0  0
 25 10  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
  3  5  2  0     0  0
  9 11  2  0     0  0
 22 21  1  0     0  0
 24 28  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00247>
6.68193666503724

><pIC50 value against TTDC00161>
5.72124639904717

$$$$

  Mrv0541 04051115152D          

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 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
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 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
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 39 42  2  0  0  0  0
 40 43  2  0  0  0  0
 44 41  1  0  0  0  0
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M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00161>
5.82856609905699

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    5.7125   -5.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9250   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3375  -10.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.8792    0.0000 C   0  0  2  0  0  0           0  0  0
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 14  8  1  6     0  0
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 10  5  1  0     0  0
 11  1  1  1     0  0
 12 25  1  0     0  0
 13  6  1  0     0  0
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 16  8  1  0     0  0
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 26  7  1  0     0  0
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 29 27  2  0     0  0
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 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.18708664335714

><pIC50 value against TTDC00161>
6.21752737583371

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
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    9.1835  -19.8488    0.0000 C   0  0
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    6.1526  -20.6539    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDC00161>
5.72124639904717

$$$$

          11280714572D 1   1.00000     0.00000     0

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   -1.1500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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  4  7  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  6  2  0     0  0
 11 25  1  0     0  0
 22 12  1  6     0  0
 13 21  2  0     0  0
 14 15  1  0     0  0
 15  8  2  0     0  0
 16  1  1  1     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19 32  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22 30  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 26  2  0     0  0
 26  8  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 10  1  0     0  0
 34 14  1  0     0  0
 35 19  1  0     0  0
 36 20  1  0     0  0
 37 20  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 40 36  2  0     0  0
 41 39  2  0     0  0
  5  6  1  0     0  0
 29 22  1  0     0  0
 10 13  1  0     0  0
 11 14  2  0     0  0
 31 19  1  0     0  0
 41 40  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.49620931694282

><pIC50 value against TTDC00161>
6.86327943284359

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00247>
5.52738980240396

><pIC50 value against TTDC00161>
5.68803433963163

$$$$

          11280715042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.4292   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542  -10.5625    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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11 12  1  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
  4  5  2  0     0  0
  7  8  2  0     0  0
 29 30  1  0     0  0
 18 19  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.16749108729376

><pIC50 value against TTDC00161>
6.22184874961636

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18  9  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00247>
6.11350927482752

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.2792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2000    2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    3.5583    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4375    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8625    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.2042    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  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21  7  1  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
  5  4  2  0     0  0
 27 26  2  0     0  0
 13  9  2  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.50863830616573

><pIC50 value against TTDC00161>
6.39794000867204

$$$$

          11280715112D 1   1.00000     0.00000     0

 43 49  0     1  0            999 V2000
    2.7542   -5.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9375   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -8.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3250   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -6.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -9.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5792   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -7.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -9.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13 17  1  0     0  0
 24 14  1  6     0  0
 15 23  2  0     0  0
 16  7  1  0     0  0
 17 29  2  0     0  0
 18  9  1  0     0  0
 19  1  1  1     0  0
 20 10  1  0     0  0
 21 20  2  0     0  0
 22 34  1  0     0  0
 23 11  1  0     0  0
 24 32  1  0     0  0
 25  8  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 10  2  0     0  0
 29 28  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 27  1  0     0  0
 35 26  1  0     0  0
 36 12  1  0     0  0
 37 21  1  0     0  0
 38 22  1  0     0  0
 39 16  1  0     0  0
 40 18  1  0     0  0
 41 37  1  0     0  0
 42 39  2  0     0  0
 43 40  2  0     0  0
  4  5  1  0     0  0
 33 24  1  0     0  0
 12 15  1  0     0  0
 21 17  1  0     0  0
 35 22  1  0     0  0
 16 18  2  0     0  0
 43 42  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.2518119729938

><pIC50 value against TTDC00161>
6.2839966563652

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   21.1438   -3.2920    0.0000 C   0  0
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   21.4107   -2.5113    0.0000 C   0  0
   24.3742   -0.2396    0.0000 C   0  0
   24.3644   -1.0647    0.0000 C   0  0
   25.0697   -1.4866    0.0000 C   0  0
   25.7920   -1.0877    0.0000 C   0  0
   25.8019   -0.2626    0.0000 C   0  0
   25.0966    0.1593    0.0000 C   0  0
   23.6399   -1.4672    0.0000 C   0  0
   22.9346   -1.0453    0.0000 C   0  0
   22.9077   -2.6912    0.0000 N   0  0
   23.6301   -2.2922    0.0000 C   0  0
   22.2024   -2.2692    0.0000 C   0  0
   22.2123   -1.4442    0.0000 N   0  0
   21.4336   -1.1736    0.0000 N   0  0
   20.9384   -1.8369    0.0000 C   0  0
   22.9467   -0.2166    0.0000 N   0  0
   26.5192    0.1385    0.0000 N   0  0
   27.2252   -0.2822    0.0000 C   0  0
   27.2140   -1.1040    0.0000 O   0  0
   27.9426    0.1189    0.0000 O   0  0
   28.6486   -0.3017    0.0000 C   0  0
   29.3659    0.0994    0.0000 C   0  0
   30.0720   -0.3213    0.0000 C   0  0
   29.3772    0.9212    0.0000 C   0  0
   20.3443   -5.6271    0.0000 N   0  0
   19.5609   -5.8891    0.0000 C   0  0
   19.3948   -6.6934    0.0000 C   0  0
   20.0089   -7.2444    0.0000 N   0  0
   20.7927   -6.9866    0.0000 C   0  0
   20.9584   -6.1781    0.0000 C   0  0
   19.8401   -8.0488    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  1  2  2  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  3  4  2  0
 24 26  1  0
  4  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
  1  7  1  0
 28 30  1  0
  8  9  2  0
  4 31  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00247>
6.1791420105603

><pIC50 value against TTDC00161>
6

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
   -4.0764    2.4084    0.0000 C   0  0
   -4.0776    1.5810    0.0000 N   0  0
   -3.3628    1.1681    0.0000 C   0  0
   -2.6463    1.5815    0.0000 C   0  0
   -2.6492    2.4120    0.0000 C   0  0
   -3.3646    2.8211    0.0000 N   0  0
   -4.7910    2.8207    0.0000 N   0  0
   -5.5054    2.4080    0.0000 C   0  0
   -3.3611    0.3453    0.0000 C   0  0
   -4.0773   -0.0664    0.0000 C   0  0
   -4.0778   -0.8906    0.0000 C   0  0
   -3.3629   -1.3041    0.0000 C   0  0
   -2.6460   -0.8874    0.0000 N   0  0
   -2.6490   -0.0645    0.0000 C   0  0
   -1.9355    0.3498    0.0000 O   0  0
   -1.2200   -0.0609    0.0000 C   0  0
   -1.2216   -0.8844    0.0000 C   0  0
   -0.5069   -1.2951    0.0000 C   0  0
    0.2075   -0.8807    0.0000 C   0  0
    0.2028   -0.0515    0.0000 C   0  0
   -0.5124    0.3554    0.0000 C   0  0
    0.9236   -1.2905    0.0000 N   0  0
   -0.5185    1.1804    0.0000 C   0  0
    0.9267   -2.1155    0.0000 C   0  0
    1.6428   -2.5252    0.0000 C   0  0
    0.2139   -2.5307    0.0000 O   0  0
    1.6421   -3.3511    0.0000 C   0  0
    2.3573   -3.7608    0.0000 C   0  0
    3.0711   -3.3455    0.0000 C   0  0
    3.0653   -2.5162    0.0000 C   0  0
    2.3495   -2.1103    0.0000 C   0  0
    2.3600   -4.5858    0.0000 C   0  0
    1.6469   -5.0007    0.0000 F   0  0
    3.0759   -4.9959    0.0000 F   0  0
    2.3542   -5.4083    0.0000 F   0  0
 16 17  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 19 22  1  0
  5  6  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  1  2  2  0
 25 27  2  0
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  2  0
  3  9  1  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 31 25  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDC00161>
6.20065945054642

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
    9.9257    1.9497    0.0000 N   0  0
    0.6754   -0.2874    0.0000 C   0  0
    0.7026   -1.1157    0.0000 N   0  0
    1.4295   -1.5006    0.0000 C   0  0
    2.1242   -1.0705    0.0000 C   0  0
    2.0986   -0.2444    0.0000 N   0  0
    1.3764    0.1482    0.0000 C   0  0
    0.0043   -1.5482    0.0000 C   0  0
    2.8010    0.1882    0.0000 C   0  0
    3.5290   -0.2011    0.0000 C   0  0
    4.2314    0.2355    0.0000 C   0  0
    4.9553   -0.1580    0.0000 O   0  0
    5.6665    0.2642    0.0000 C   0  0
    6.3815   -0.1471    0.0000 C   0  0
    6.3680    1.5016    0.0000 C   0  0
    5.6595    1.0790    0.0000 C   0  0
    4.9397    1.4872    0.0000 O   0  0
    4.2276    1.0645    0.0000 C   0  0
    7.0895    1.0945    0.0000 C   0  0
    7.0932    0.2726    0.0000 C   0  0
    7.8091   -0.1310    0.0000 N   0  0
    8.5138    0.2816    0.0000 C   0  0
    8.5074    1.1095    0.0000 C   0  0
    7.7912    1.5102    0.0000 C   0  0
    8.4958    2.7527    0.0000 C   0  0
    9.2141    2.3428    0.0000 C   0  0
    9.9241    2.7631    0.0000 C   0  0
    9.9152    3.5877    0.0000 C   0  0
    9.1926    3.9985    0.0000 C   0  0
    8.4852    3.5712    0.0000 C   0  0
    7.7653    3.9754    0.0000 Cl  0  0
   10.6440    2.3589    0.0000 O   0  0
   11.3513    2.7771    0.0000 C   0  0
   10.6264    4.0162    0.0000 Cl  0  0
    7.7842    2.3352    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 14  1  0
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 18 19  1  0
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 21 22  2  0
 22 23  1  0
 23 24  2  0
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 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
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 29 30  1  0
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 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDC00161>
5.92408823851722

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDC00161>
8.65757731917779

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7017   -7.6755    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7029   -8.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -8.9158    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2715   -8.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2744   -7.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9899   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5564   -8.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5600   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8456  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1308   -9.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1348   -8.9075    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8496   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8544   -7.6749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1424   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4287   -7.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2829   -7.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -6.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4433   -6.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1520   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9997   -7.6600    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4310   -8.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1468   -8.8853    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1508   -9.7103    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.8426   -5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8370   -5.1743    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4120   -6.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4178   -8.9149    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4184   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9902   -6.0077    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5486   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2659   -5.1644    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9776   -4.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2716   -5.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -10.5354    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 28 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
  2 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 17 38  1  0     0  0
  8  9  1  0     0  0
 34 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 29 43  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00247>
7.60205999132796

><pIC50 value against TTDC00161>
8.44369749923271

$$$$

          11280714572D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
   -0.1125   -4.7042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1917   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5250   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -7.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -5.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4167   -9.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -7.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6375   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 22 11  1  6     0  0
 12 25  1  0     0  0
 13 21  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  8  2  0     0  0
 17  1  1  1     0  0
 18 32  1  0     0  0
 19  6  2  0     0  0
 20  6  2  0     0  0
 21  9  1  0     0  0
 22 30  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 26  2  0     0  0
 26  8  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 10  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 18  1  0     0  0
 37 34  1  0     0  0
 38 34  2  0     0  0
 39 35  1  0     0  0
 40 38  1  0     0  0
 41 37  2  0     0  0
 42 40  2  0     0  0
  4  5  1  0     0  0
 29 22  1  0     0  0
 13 10  1  0     0  0
 12 15  2  0     0  0
 31 18  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.33441900898205

><pIC50 value against TTDC00161>
6.0515870342214

$$$$

          11280715042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4167   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -8.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8250   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2500   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417  -10.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -10.0750    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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11 12  1  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 22  2  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
  4  5  2  0     0  0
  7  8  2  0     0  0
 29 28  1  0     0  0
 18 19  2  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.39794000867204

><pIC50 value against TTDC00161>
6.2518119729938

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.7417   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9917   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125  -10.7292    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  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 12  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14  9  2  0     0  0
 15 22  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 26  2  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 16  2  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 22 27  1  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.16115090926275

><pIC50 value against TTDC00161>
6.36653154442041

$$$$

          11280714572D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
   -0.3708   -5.1167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1500   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -5.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -8.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792   -0.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5833   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -5.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -7.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4875   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625  -10.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.3125    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  3  2  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10 14  1  0     0  0
 20 11  1  6     0  0
 12  6  1  0     0  0
 13 19  2  0     0  0
 14 26  1  0     0  0
 15  1  1  1     0  0
 16  7  2  0     0  0
 17 16  1  0     0  0
 18 32  1  0     0  0
 19  8  1  0     0  0
 20 30  1  0     0  0
 21 12  1  0     0  0
 22  6  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 25  2  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33  9  1  0     0  0
 34 21  1  0     0  0
 35 17  1  0     0  0
 36 12  1  0     0  0
 37 12  1  0     0  0
 38 18  1  0     0  0
 39 34  1  0     0  0
 40 34  2  0     0  0
 41 35  1  0     0  0
 42 40  1  0     0  0
 43 39  2  0     0  0
 44 42  2  0     0  0
  4  5  1  0     0  0
 29 20  1  0     0  0
 13  9  1  0     0  0
 14 17  2  0     0  0
 31 18  1  0     0  0
 44 43  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.33724216831843

><pIC50 value against TTDC00161>
5.84163750790475

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8381    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
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 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
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 14 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.14266750356873

><pIC50 value against TTDC00161>
5.49757288001557

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   16.5122   -8.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5109   -9.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2239  -10.1367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9432   -9.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9400   -8.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2219   -8.4834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2179   -7.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2225  -10.9617    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9362  -11.3754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9349  -12.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2206  -12.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2188  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9332  -13.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6507  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6488  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5035  -13.8429    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7850  -14.2496    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9121  -14.5596    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0953  -13.1260    0.0000 F   0  0  0  0  0  0           0  0  0
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   10.8022   -7.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5225   -7.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2328   -7.2484    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0894   -7.6665    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3739   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6628   -7.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -8.4907    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3768   -8.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0940   -8.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9465   -8.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6515  -10.9640    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 33 36  1  0     0  0
  1 20  1  0     0  0
 39 42  1  0     0  0
  9 10  1  0     0  0
  9 43  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.52287874528034

><pIC50 value against TTDC00161>
5.00217691925427

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
   -0.2270   -1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  0  0  0  0
 18  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.76955107862173

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    4.5042   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4792   -6.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
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    4.4875   -5.3250    0.0000 C   0  0  2  0  0  0           0  0  0
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    3.7542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
 14  8  1  6     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  1  1  1     0  0
 12 24  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 16  1  0     0  0
 25 15  1  0     0  0
 26  7  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  4  5  1  0     0  0
 20 14  1  0     0  0
  7  9  1  0     0  0
 29 27  1  0     0  0
 12 25  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.45593195564972

><pIC50 value against TTDC00161>
6.1249387366083

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.18045606445813

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5750   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6542    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  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 18 19  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.64975198166584

><pIC50 value against TTDC00161>
6.79048498545737

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   16.9869  -15.5676    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2720  -15.9797    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2734  -16.8040    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9892  -17.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7052  -16.7975    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7004  -15.9746    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9850  -14.7426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6986  -14.3285    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2696  -14.3317    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2677  -13.5067    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6986   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6974  -10.6273    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4122  -11.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1287  -10.6269    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1258   -9.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4104   -9.3872    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4139  -11.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6977  -12.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6972  -13.0990    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4121  -13.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1290  -13.0957    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1260  -12.2728    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8395  -11.8585    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5550  -12.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5534  -13.0928    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9825  -13.0890    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9778  -12.2598    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2626  -11.8529    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2565  -11.0279    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9840   -9.3876    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9838   -8.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5595  -17.2175    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8444  -16.8061    0.0000 C   0  0  3  0  0  0           0  0  0
   14.1250  -16.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4109  -16.8048    0.0000 F   0  0  0  0  0  0           0  0  0
   14.1242  -15.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   14.4328  -17.5211    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2606  -16.0938    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 13 17  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 12 13  1  0     0  0
 10 26  2  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 11 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
  3 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 17 18  2  0     0  0
 34 36  1  0     0  0
  7  9  1  0     0  0
 33 37  1  0     0  0
 18 19  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.65856547542186

><pIC50 value against TTDC00161>
7.79588001734407

$$$$

          11280714572D 1   1.00000     0.00000     0

 40 46  0     1  0            999 V2000
    0.5292   -6.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1833   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -6.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9792  -10.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4458   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -8.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9917   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
 19  9  1  6     0  0
 10 27  1  0     0  0
 11 10  2  0     0  0
 12 18  2  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16  1  1  1     0  0
 17 31  1  0     0  0
 18  7  1  0     0  0
 19 26  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 33  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 15  1  0     0  0
 29 15  2  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 17  1  0     0  0
 37 13  1  0     0  0
 38 14  1  0     0  0
 39 38  2  0     0  0
 40 37  2  0     0  0
  5  4  1  0     0  0
 25 19  1  0     0  0
 12  8  1  0     0  0
 35 33  1  0     0  0
 30 17  1  0     0  0
 14 13  2  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.27901425584626

><pIC50 value against TTDC00161>
6.69250396208679

$$$$

          11280714572D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    0.8375   -5.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2125   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -9.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2083   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -6.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8125  -10.6792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3208   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -8.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8375   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917  -11.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
 16  8  1  6     0  0
  9 14  2  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  1  1  1     0  0
 13 30  1  0     0  0
 14  6  1  0     0  0
 15 23  1  0     0  0
 16 28  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 17  1  0     0  0
 30 18  1  0     0  0
 31  7  1  0     0  0
 32 13  1  0     0  0
 33 20  1  0     0  0
 34 20  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 35  2  0     0  0
  5  4  1  0     0  0
 27 16  1  0     0  0
  7  9  1  0     0  0
 24 15  2  0     0  0
 29 13  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.36957212497498

><pIC50 value against TTDC00161>
5.24184537803261

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -2.5614  -24.3639    0.0000 C   0  0
   -2.5626  -25.1932    0.0000 C   0  0
   -1.8461  -25.6069    0.0000 C   0  0
   -1.1281  -25.1927    0.0000 C   0  0
   -1.1310  -24.3603    0.0000 C   0  0
   -1.8479  -23.9502    0.0000 C   0  0
   -0.4164  -23.9442    0.0000 C   0  0
    0.3441  -24.2769    0.0000 N   0  0
   -0.3293  -23.1208    0.0000 S   0  0
    0.4789  -22.9458    0.0000 C   0  0
    0.8926  -23.6590    0.0000 C   0  0
    1.7126  -23.6574    0.0000 C   0  0
    2.1252  -22.9441    0.0000 C   0  0
    1.7114  -22.2308    0.0000 C   0  0
    0.8852  -22.2308    0.0000 C   0  0
   -3.2790  -25.6060    0.0000 N   0  0
   -3.9948  -25.1920    0.0000 C   0  0
   -3.9937  -24.3653    0.0000 N   0  0
   -4.7086  -23.9514    0.0000 C   0  0
   -5.4261  -24.3643    0.0000 N   0  0
   -4.7085  -25.6056    0.0000 C   0  0
   -5.4235  -25.1962    0.0000 C   0  0
   -6.0354  -25.7497    0.0000 N   0  0
   -5.6960  -26.5012    0.0000 C   0  0
   -4.8770  -26.4121    0.0000 C   0  0
   -4.7076  -23.1245    0.0000 O   0  0
   -3.9910  -22.7119    0.0000 C   0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  6  1  1  0
 19 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00247>
5.19382002601611

><pIC50 value against TTDC00161>
5.06048074738138

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    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  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00247>
9.08092190762393

><pIC50 value against TTDC00161>
7.2839966563652

$$$$

          11280714572D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    5.7542   -7.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9667   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -7.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917  -10.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5292   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -8.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -12.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -9.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6042  -10.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667  -11.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -9.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917  -11.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542  -11.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667  -12.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -0.0292    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  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
 18  9  1  6     0  0
 10 15  2  0     0  0
 11  1  1  1     0  0
 12  6  2  0     0  0
 13 28  1  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17 22  1  0     0  0
 18 26  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22 21  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29  8  1  0     0  0
 30 16  1  0     0  0
 31 14  1  0     0  0
 32 30  1  0     0  0
 33 13  1  0     0  0
 34 31  1  0     0  0
 35 32  2  0     0  0
 36 32  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  4  5  1  0     0  0
 18 25  1  0     0  0
  8 10  1  0     0  0
 17 14  2  0     0  0
 13 27  1  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.16749108729376

><pIC50 value against TTDC00161>
5.94692155651658

$$$$

          11280715122D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    2.6625   -2.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8417   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2292   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1750   -2.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4625    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -4.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7750    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167    1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
 19  9  1  6     0  0
 10 15  2  0     0  0
 11  1  1  1     0  0
 12  6  1  0     0  0
 13 34  1  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 32  1  0     0  0
 17 18  1  0     0  0
 18 27  2  0     0  0
 19 30  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23  6  2  0     0  0
 24 16  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 17  1  0     0  0
 33 21  1  0     0  0
 34 22  1  0     0  0
 35  8  1  0     0  0
 36 14  1  0     0  0
 37 13  1  0     0  0
 38 36  1  0     0  0
  4  5  1  0     0  0
 31 19  1  0     0  0
  8 10  1  0     0  0
 18 14  1  0     0  0
 33 13  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.01322826573375

><pIC50 value against TTDC00161>
5.99139982823808

$$$$

          11280715042D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -8.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -8.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -9.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.0667    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 27  2  0     0  0
 27 13  1  0     0  0
 28 26  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 18 21  2  0     0  0
 28 19  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.07058107428571

><pIC50 value against TTDC00161>
5.82390874094432

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.19382002601611

><pIC50 value against TTDC00161>
6.16877030613294

$$$$

          11280714572D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    0.7667   -5.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -5.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -9.0750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4458   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -6.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667  -10.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0250   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -8.2750    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4167   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667  -10.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -11.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
 19  9  1  6     0  0
 10 18  2  0     0  0
 11 12  1  0     0  0
 12 23  1  0     0  0
 13  1  1  1     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 29  1  0     0  0
 17 11  1  0     0  0
 18  7  1  0     0  0
 19 28  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  6  1  0     0  0
 23 22  2  0     0  0
 24 17  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31  8  1  0     0  0
 32 17  1  0     0  0
 33 15  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 36 16  1  0     0  0
 37 33  1  0     0  0
 38 35  2  0     0  0
 39 35  1  0     0  0
 40 39  2  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
  4  5  1  0     0  0
 27 19  1  0     0  0
 10  8  1  0     0  0
 15 12  2  0     0  0
 16 30  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.80966830182971

><pIC50 value against TTDC00161>
5.61083391563547

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -3.6521  -14.3827    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6534  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9426  -15.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9446  -13.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2287  -14.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2235  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4336  -15.4591    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4419  -14.1178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9538  -14.7849    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1124  -13.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2928  -13.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1315  -12.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8515  -12.0548    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4576  -12.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1989  -13.9385    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1320  -14.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3543  -15.3549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1737  -15.2660    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0160  -13.8437    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5071  -14.5066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2894  -14.2446    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2819  -13.4194    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4949  -13.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9428  -12.9299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6156  -12.1145    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3646  -13.9722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3654  -13.1498    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0779  -12.7392    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0765  -14.3839    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0786  -11.9168    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1733  -16.2392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3676  -16.4038    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1071  -17.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1780  -15.7883    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.9917   -4.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -6.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0375   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 16  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
  3  4  1  0     0  0
 14 13  1  0     0  0
 11  8  1  0     0  0
 20 23  2  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.07572071393812

><pIC50 value against TTDC00161>
6.82390874094432

$$$$

          11280714572D 1   1.00000     0.00000     0

 41 46  0     1  0            999 V2000
   -0.1333   -5.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9208   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -8.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -5.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -9.6667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3583   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042   -7.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5417   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0042   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 20 10  1  6     0  0
 11 13  1  0     0  0
 12 18  2  0     0  0
 13 25  1  0     0  0
 14  1  1  1     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 31  1  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20 29  1  0     0  0
 21  6  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  7  1  0     0  0
 25 24  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32  9  1  0     0  0
 33 19  1  0     0  0
 34 16  1  0     0  0
 35 17  1  0     0  0
 36 33  1  0     0  0
 37 33  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 40 36  2  0     0  0
 41 39  2  0     0  0
  4  5  1  0     0  0
 28 20  1  0     0  0
 12  9  1  0     0  0
 13 16  2  0     0  0
 17 30  1  0     0  0
 41 40  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.50863830616573

><pIC50 value against TTDC00161>
6.0301183562535

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7500   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -9.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4417   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.7292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 24  2  0     0  0
 19 18  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 16 21  2  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.1249387366083

><pIC50 value against TTDC00161>
6.04575749056067

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    4.8770  -24.3214    0.0000 C   0  0
    4.8654  -25.1494    0.0000 C   0  0
    5.5757  -25.5718    0.0000 C   0  0
    6.2981  -25.1670    0.0000 C   0  0
    6.3056  -24.3357    0.0000 C   0  0
    5.5947  -23.9171    0.0000 C   0  0
    7.0245  -23.9289    0.0000 C   0  0
    7.7797  -24.2709    0.0000 N   0  0
    7.1219  -23.1078    0.0000 S   0  0
    7.9312  -22.9431    0.0000 C   0  0
    8.3354  -23.6607    0.0000 C   0  0
    9.1544  -23.6694    0.0000 C   0  0
    9.5754  -22.9621    0.0000 C   0  0
    9.1711  -22.2445    0.0000 C   0  0
    8.3459  -22.2341    0.0000 C   0  0
    4.1448  -25.5529    0.0000 N   0  0
    3.4351  -25.1305    0.0000 C   0  0
    3.4465  -24.3048    0.0000 N   0  0
    2.7376  -23.8823    0.0000 C   0  0
    2.0160  -24.2858    0.0000 N   0  0
    5.6027  -23.0912    0.0000 O   0  0
    6.3217  -22.6852    0.0000 C   0  0
    2.7170  -25.5345    0.0000 C   0  0
    2.0081  -25.1168    0.0000 C   0  0
    1.3917  -25.6618    0.0000 N   0  0
    1.7196  -26.4166    0.0000 C   0  0
    2.7492  -23.0566    0.0000 O   0  0
    3.4700  -22.6535    0.0000 C   0  0
    2.5388  -26.3377    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 29  2  0
 29 23  1  0
  5  7  1  0
 19 27  1  0
 10 15  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00247>
5.67778070526608

><pIC50 value against TTDC00161>
5.60205999132796

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.2417   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2250    2.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    3.3958    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4625    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6125    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 18  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 20  2  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  5  2  2  0     0  0
 27 25  2  0     0  0
 14 10  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.36653154442041

><pIC50 value against TTDC00161>
6

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDC00161>
6.58502665202918

$$$$

          11280715052D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.7792   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.8583    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  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 11  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 24  1  0     0  0
  3  5  2  0     0  0
  8  7  1  0     0  0
 16 17  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.31875876262441

><pIC50 value against TTDC00161>
6.36653154442041

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.7500   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -9.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -8.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7167   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1500   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -9.6875    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  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 12  3  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
  3  5  2  0     0  0
  7  8  2  0     0  0
 19 21  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.50863830616573

><pIC50 value against TTDC00161>
6.01322826573375

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -1.7827   -5.7609    0.0000 C   0  0
   -1.7839   -6.5893    0.0000 C   0  0
   -1.0682   -7.0027    0.0000 C   0  0
   -0.3509   -6.5888    0.0000 C   0  0
   -0.3538   -5.7573    0.0000 C   0  0
   -1.0700   -5.3477    0.0000 C   0  0
    0.3600   -5.3416    0.0000 C   0  0
    1.1196   -5.6740    0.0000 N   0  0
    0.4470   -4.5192    0.0000 S   0  0
    1.2543   -4.3443    0.0000 C   0  0
    1.6676   -5.0569    0.0000 C   0  0
    2.4866   -5.0552    0.0000 C   0  0
    2.8987   -4.3427    0.0000 C   0  0
    2.4854   -3.6302    0.0000 C   0  0
    1.6602   -3.6302    0.0000 C   0  0
   -2.4995   -7.0017    0.0000 N   0  0
   -3.2145   -6.5882    0.0000 C   0  0
   -3.2134   -5.7623    0.0000 C   0  0
   -3.9275   -5.3488    0.0000 C   0  0
   -4.6442   -5.7613    0.0000 N   0  0
   -3.9265   -7.0025    0.0000 C   0  0
   -4.6416   -6.5924    0.0000 C   0  0
   -5.3522   -7.0065    0.0000 C   0  0
   -5.3489   -7.8307    0.0000 C   0  0
   -4.6291   -8.2387    0.0000 C   0  0
   -3.9214   -7.8222    0.0000 C   0  0
   -6.0618   -8.2477    0.0000 Cl  0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00247>
6.20065945054642

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
   -1.3492    1.9328    0.0000 C   0  0
   -2.0646    2.3420    0.0000 C   0  0
   -3.4924    0.6899    0.0000 N   0  3
   -4.2063    1.0987    0.0000 O   0  5
   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
    0.7895    3.1784    0.0000 S   0  0
    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
    4.3557    3.6037    0.0000 O   0  0
    4.3618    1.9516    0.0000 C   0  0
    4.4486    1.1351    0.0000 N   0  0
    5.1122    2.2932    0.0000 S   0  0
    5.6663    1.6821    0.0000 C   0  0
    5.2522    0.9638    0.0000 C   0  0
    5.6650    0.2500    0.0000 C   0  0
    6.4935    0.2482    0.0000 C   0  0
    6.9075    0.9665    0.0000 C   0  0
    6.4931    1.6866    0.0000 C   0  0
    1.5087    1.9436    0.0000 N   0  0
    0.0797    1.9382    0.0000 N   0  0
  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 24 25  2  0
  6  1  1  0
 31 12  1  0
  1  2  2  0
 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDS00247>
6.72124639904717

><pIC50 value against TTDC00161>
5.52287874528034

$$$$

          11280714572D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.7167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625    0.3208    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  1  2  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  5  4  2  0     0  0
  7  8  1  0     0  0
 23 12  1  0     0  0
 17 18  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.49485002168009

><pIC50 value against TTDC00161>
5.28819277095881

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 42  1  0  0  0  0
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  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
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 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.94081538236863

><pIC50 value against TTDC00161>
7.92081875395237

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.3542   -5.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 22  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
  3  4  1  0     0  0
 24 23  1  0     0  0
  9  7  1  0     0  0
 18 17  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.39794000867204

><pIC50 value against TTDC00161>
6.22184874961636

$$$$

          11280714572D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
   -0.5250   -4.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8583   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6375   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3000   -4.7667    0.0000 C   0  0  2  0  0  0           0  0  0
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    2.6625    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
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  7  2  2  0     0  0
  8  5  2  0     0  0
 21  9  1  6     0  0
 10 12  1  0     0  0
 11 19  2  0     0  0
 12 13  1  0     0  0
 13 26  1  0     0  0
 14 20  1  0     0  0
 15  1  1  1     0  0
 16  6  2  0     0  0
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 18 33  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 31  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25 10  2  0     0  0
 26 24  2  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34  8  1  0     0  0
 35 17  1  0     0  0
 36 18  1  0     0  0
 37 14  1  0     0  0
 38 14  1  0     0  0
 39 27  1  0     0  0
 40 27  2  0     0  0
 41 35  1  0     0  0
 42 40  1  0     0  0
 43 39  2  0     0  0
 44 42  2  0     0  0
  4  5  1  0     0  0
 30 21  1  0     0  0
 11  8  1  0     0  0
 13 17  2  0     0  0
 18 32  1  0     0  0
 44 43  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.93930215964639

><pIC50 value against TTDC00161>
6.04095860767891

$$$$

  Mrv0541 04051115152D          

 28 32  0  0  0  0            999 V2000
    1.9127    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -2.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1587   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6680    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  7 15  1  0  0  0  0
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 14  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 10  1  0  0  0  0
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 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00161>
5.70333480973847

$$$$

  Mrv0541 04051115152D          

 50 54  0  0  0  0            999 V2000
    0.4524   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9765   -2.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDC00161>
6.69897000433602

$$$$
